(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid

C9H11ClN2O3 — CID 94540993

IUPAC(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESC[C@H](CNC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C9H11ClN2O3/c1-5(9(14)15)3-12-8(13)7-2-6(10)4-11-7/h2,4-5,11H,3H2,1H3,(H,12,13)(H,14,15)/t5-/m1/s1
InChIKeyYLFDANWYVKYJBG-RXMQYKEDSA-N
MW230.65 g/mol
LogP1.12
Rot. Bonds4

About (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid

(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 94540993) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID94540993
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESC[C@H](CNC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C9H11ClN2O3/c1-5(9(14)15)3-12-8(13)7-2-6(10)4-11-7/h2,4-5,11H,3H2,1H3,(H,12,13)(H,14,15)/t5-/m1/s1
InChIKeyYLFDANWYVKYJBG-RXMQYKEDSA-N
XLogP1.12
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminopropyl)-4-chloro-1H-pyrrole-2-carboxamide
CID 63732311
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 28741107
4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001912
3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674269
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307372
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 86918117
4-chloro-N-(3-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 130921065
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092
5-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 62034657
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid (CID 94540993) is (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid is C[C@H](CNC(=O)c1cc(Cl)c[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is YLFDANWYVKYJBG-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-5(9(14)15)3-12-8(13)7-2-6(10)4-11-7/h2,4-5,11H,3H2,1H3,(H,12,13)(H,14,15)/t5-/m1/s1.
What are the key properties of (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 230.65 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 94540993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).