3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

C17H18N2O4 — CID 68816230

IUPAC3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESNc1cccc(C(CC(=O)O)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H18N2O4/c18-14-8-4-7-13(9-14)15(10-16(20)21)19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)
InChIKeyYHQPKJREGWFBQI-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.71
Rot. Bonds6

About 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 68816230) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID68816230
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESNc1cccc(C(CC(=O)O)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H18N2O4/c18-14-8-4-7-13(9-14)15(10-16(20)21)19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)
InChIKeyYHQPKJREGWFBQI-UHFFFAOYSA-N
XLogP2.71
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941296
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
(3R)-3-(phenylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid
CID 103667779
benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
CID 157156097
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
benzyl N-[1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 20758955
benzyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 59985516

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 68816230) is 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is Nc1cccc(C(CC(=O)O)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is YHQPKJREGWFBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c18-14-8-4-7-13(9-14)15(10-16(20)21)19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21).
What are the key properties of 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 68816230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).