chempirical

Methyl (S)-2-(boc-amino)-3-[(S)-2-oxo-3-pyrrolidinyl]propanoate

C13H22N2O5CAS 328086-60-8286.33 g/mol

Open in Covalent MOL file
OONHHNOOO
AmideCarbamateEsterLactam

Properties

Molecular formula
C13H22N2O5
Molar mass
286.33 g/mol
Exact mass
286.1529 Da
logP
0.58Crippen estimate
Polar surface area
93.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
328086-60-8
SMILES
CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)OC
InChIKey
HTQMBOWAEPNWLI-IUCAKERBSA-N
InChI
InChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16/h8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18)/t8-,9-/m0/s1

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Work with Methyl (S)-2-(boc-amino)-3-[(S)-2-oxo-3-pyrrolidinyl]propanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Boc-3-iodo-D-alanine methyl ester170848-34-758 % similar Boc-L-serine methyl ester2766-43-058 % similar Methyl cis-3-(boc-amino)C...142733-63-956 % similar Methyl cis-4-(boc-amino)cyclohexanecarboxylate146307-51-955 % similar Boc-L-alanine methyl ester28875-17-450 % similar (R)-tert-Butyl (2-oxooxetan-3-yl)carbamate126330-77-649 % similar tert-Butyl (2,6-dioxopiperidin-3-yl)carbamate31140-42-846 % similar (S)-2-(2-((tert-Butoxycarbonyl)amino)-4-methylpentanamido)acetic acid32991-17-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-[2-(S)-[(Methoxycarbonyl)amino]-3-methylbutyryl]-(5S)-5-Methyl-L-proline1335316-40-9

Elsewhere

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