(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C14H13BrN2O4 — CID 29299826

IUPAC(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H13BrN2O4/c15-9-6-11(16-7-9)13(19)17-12(14(20)21)5-8-1-3-10(18)4-2-8/h1-4,6-7,12,16,18H,5H2,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyJFVWSLFCUKESOP-LBPRGKRZSA-N
MW353.17 g/mol
LogP1.91
Rot. Bonds5

About (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 29299826) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID29299826
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H13BrN2O4/c15-9-6-11(16-7-9)13(19)17-12(14(20)21)5-8-1-3-10(18)4-2-8/h1-4,6-7,12,16,18H,5H2,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyJFVWSLFCUKESOP-LBPRGKRZSA-N
XLogP1.91
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic 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-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid
CID 28741270
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 28741633
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
CID 175401031
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 136916526
3-(4-hydroxyphenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 43209778
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 29299826) is (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(Br)c[nH]1.
What is the InChIKey of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JFVWSLFCUKESOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c15-9-6-11(16-7-9)13(19)17-12(14(20)21)5-8-1-3-10(18)4-2-8/h1-4,6-7,12,16,18H,5H2,(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 353.17 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 29299826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).