Benzenebutanoic Acid, Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Γ-Phenyl-, (S)-

CAS: 190190-50-2 | C21H25NO4

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CAS Registry Number: 190190-50-2

Molecular Formula: C21H25NO4

Molecular Mass: 355.43 g/mol

Benzenebutanoic Acid, Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Γ-Phenyl-, (S)-

Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)-

CC(C)(C)OC(O)=N[C@@H](CC(=O)O)C(c1ccccc1)c1ccccc1

InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-17(14-18(23)24)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 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.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	355.43 g/mol	CAS Common Chemistry
	355.434 g/mol	RDKit
	355.17835828 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)NC(CC(=O)O)C(C=1C=CC=CC1)C=2C=CC=CC2	CAS Common Chemistry
InChI	InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-17(14-18(23)24)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1	CAS Common Chemistry
InChI Key	InChIKey=YLGVWWIOFMUJSK-KRWDZBQOSA-N	CAS Common Chemistry
Name	Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)-	CAS Common Chemistry
Heavy Atom Count	26	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	79.12 Å²	RDKit
LogP	4.390900000000003	RDKit
Molar Refractivity	101.66960000000006	RDKit