(2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid

C14H14N2O4 — CID 28741270

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc[nH]1
InChIInChI=1S/C14H14N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h1-7,12,15,17H,8H2,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyFAEXSJQBJANCNU-LBPRGKRZSA-N
MW274.28 g/mol
LogP1.15
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid (PubChem CID 28741270) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid
PubChem CID28741270
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc[nH]1
InChIInChI=1S/C14H14N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h1-7,12,15,17H,8H2,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyFAEXSJQBJANCNU-LBPRGKRZSA-N
XLogP1.15
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 29299826
2-(1H-pyrrole-2-carbonylamino)pentanedioic acid
CID 60832834
N-[1-oxo-3-phenyl-1-[2-(1H-pyrrole-2-carbonyl)hydrazinyl]propan-2-yl]benzamide
CID 78813995
(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 136916526
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid (CID 28741270) is (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc[nH]1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid?
The InChIKey is FAEXSJQBJANCNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h1-7,12,15,17H,8H2,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid is sourced from PubChem (CID 28741270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).