2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

C18H18N2O4 — CID 169472046

IUPAC2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESNc1c(C=CCNC(=O)OCc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C18H18N2O4/c19-16-14(8-4-10-15(16)17(21)22)9-5-11-20-18(23)24-12-13-6-2-1-3-7-13/h1-10H,11-12,19H2,(H,20,23)(H,21,22)
InChIKeyMQMOQRGRPIYQLV-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.91
Rot. Bonds6

About 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (PubChem CID 169472046) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
PubChem CID169472046
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESNc1c(C=CCNC(=O)OCc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C18H18N2O4/c19-16-14(8-4-10-15(16)17(21)22)9-5-11-20-18(23)24-12-13-6-2-1-3-7-13/h1-10H,11-12,19H2,(H,20,23)(H,21,22)
InChIKeyMQMOQRGRPIYQLV-UHFFFAOYSA-N
XLogP2.91
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471850
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472202
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644
5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200
4-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472199
benzyl N-[3-(2-sulfamoylphenyl)prop-2-enyl]carbamate
CID 169472018
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (CID 169472046) is 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is Nc1c(C=CCNC(=O)OCc2ccccc2)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The InChIKey is MQMOQRGRPIYQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c19-16-14(8-4-10-15(16)17(21)22)9-5-11-20-18(23)24-12-13-6-2-1-3-7-13/h1-10H,11-12,19H2,(H,20,23)(H,21,22).
What are the key properties of 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169472046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).