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Molecule
Diprotin A
CAS: 90614-48-5 · C17H31N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90614-48-5
- Molecular Formula
- C17H31N3O4
- Molecular Mass
- 341.45 g/mol
Identifiers
CAS Registry Number
90614-48-5
SMILES
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@H](C(=O)O)[C@@H](C)CC
InChI Key
JNTMAZFVYNDPLB-PEDHHIEDSA-N
InChI
InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
Names and Synonyms
- Diprotin A Synonym
- L-Isoleucine, L-isoleucyl-L-prolyl- Synonym
- L-Isoleucine, N-(1-L-isoleucyl-L-prolyl)- Synonym
- L-Isoleucyl-L-prolyl-L-isoleucine Synonym
- Diprotin A Synonym
- 3: PN: JP2011182742 SEQID: 3 unclaimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.45 g/mol | CAS Common Chemistry |
| 341.45200000000006 g/mol | RDKit | |
| 341.452 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C1N(C(=O)C(N)C(C)CC)CCC1)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JNTMAZFVYNDPLB-PEDHHIEDSA-N | CAS Common Chemistry |
| Name | Diprotin A | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.22000000000001 Ų | RDKit |
| 116.22 Ų | RDKit | |
| 115.99 Ų | chempirical lib | |
| LogP | 1.8066000000000004 | RDKit |
| 1.8066 | RDKit | |
| Molar Refractivity | 93.10800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8235 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 341.231456472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 341.45 g/mol. Edit any field — others recompute live.
