(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H18N2O4 — CID 22309274

IUPAC(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18N2O4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyPDOXYRMYJYXZQV-HNNXBMFYSA-N
MW314.34 g/mol
LogP2.19
Rot. Bonds6

About (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 22309274) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID22309274
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18N2O4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyPDOXYRMYJYXZQV-HNNXBMFYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 22309274) is (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is Nc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PDOXYRMYJYXZQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22309274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).