(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate

C18H18NO4- — CID 7062378

IUPAC(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCc1ccc([C@@H](CC(=O)[O-])NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)16(11-17(20)21)19-18(22)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/p-1/t16-/m1/s1
InChIKeyWBZAYRKYQNSAIP-MRXNPFEDSA-M
MW312.34 g/mol
LogP2.10
Rot. Bonds6

About (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate

(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 7062378) has the molecular formula C18H18NO4- and a molecular weight of 312.34 g/mol. Its IUPAC name is (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID7062378
Molecular FormulaC18H18NO4-
Molecular Weight312.34 g/mol
Exact Mass312.12
IUPAC Name(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCc1ccc([C@@H](CC(=O)[O-])NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)16(11-17(20)21)19-18(22)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/p-1/t16-/m1/s1
InChIKeyWBZAYRKYQNSAIP-MRXNPFEDSA-M
XLogP2.10
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
CID 59510772
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941296
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
CID 157156097
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
benzyl N-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
CID 12000243
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate (CID 7062378) is (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate is Cc1ccc([C@@H](CC(=O)[O-])NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is WBZAYRKYQNSAIP-MRXNPFEDSA-M. The full InChI is InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)16(11-17(20)21)19-18(22)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/p-1/t16-/m1/s1.
What are the key properties of (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate?
(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 312.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 7062378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).