(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid

C13H11ClN2O3 — CID 28741778

IUPAC(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)c1cc(Cl)c[nH]1
InChIInChI=1S/C13H11ClN2O3/c14-9-6-10(15-7-9)12(17)16-11(13(18)19)8-4-2-1-3-5-8/h1-7,11,15H,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyLOEAAJQAZFGOQX-NSHDSACASA-N
MW278.70 g/mol
LogP2.22
Rot. Bonds4

About (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid

(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid (PubChem CID 28741778) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid
PubChem CID28741778
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)c1cc(Cl)c[nH]1
InChIInChI=1S/C13H11ClN2O3/c14-9-6-10(15-7-9)12(17)16-11(13(18)19)8-4-2-1-3-5-8/h1-7,11,15H,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyLOEAAJQAZFGOQX-NSHDSACASA-N
XLogP2.22
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 28741107
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839
4-chloro-N-[1-(2-chlorophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 134012860
(2R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 61143788
(2S)-2-[(5-chloro-2-methylbenzoyl)amino]-2-phenylacetic acid
CID 104896991
2-[(2,6-dichlorobenzoyl)amino]-2-phenylacetic acid
CID 43079894
(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
CID 119372735
(2S)-2-[(3-bromo-5-chlorobenzoyl)amino]-2-phenylacetic acid
CID 107938356
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
(2R)-2-[(5-chloro-2-iodobenzoyl)amino]-2-phenylacetic acid
CID 103804402
4-chloro-N-[(2-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 115598815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid (CID 28741778) is (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)c1cc(Cl)c[nH]1.
What is the InChIKey of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is LOEAAJQAZFGOQX-NSHDSACASA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-9-6-10(15-7-9)12(17)16-11(13(18)19)8-4-2-1-3-5-8/h1-7,11,15H,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid?
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 278.70 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 28741778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).