(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid

C11H15ClN2O3 — CID 61143092

IUPAC(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-11(2,3)8(10(16)17)14-9(15)7-4-6(12)5-13-7/h4-5,8,13H,1-3H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyGOSALNUDSOFEDD-MRVPVSSYSA-N
MW258.70 g/mol
LogP1.90
Rot. Bonds3

About (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61143092) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61143092
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-11(2,3)8(10(16)17)14-9(15)7-4-6(12)5-13-7/h4-5,8,13H,1-3H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyGOSALNUDSOFEDD-MRVPVSSYSA-N
XLogP1.90
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353042
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 28741107
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
4-chloro-N-(3-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 130921065
methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate
CID 43422679
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 28741778
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307372
4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide
CID 104981075
(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 94540993
(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 61144659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 61143092) is (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is GOSALNUDSOFEDD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-11(2,3)8(10(16)17)14-9(15)7-4-6(12)5-13-7/h4-5,8,13H,1-3H3,(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 258.70 g/mol, XLogP of 1.90, 3 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61143092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).