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

C10H13ClN2O3 — CID 28741107

IUPAC(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C10H13ClN2O3/c1-5(2)8(10(15)16)13-9(14)7-3-6(11)4-12-7/h3-5,8,12H,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyAKOKCGOKLAMLNS-MRVPVSSYSA-N
MW244.68 g/mol
LogP1.51
Rot. Bonds4

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

(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 28741107) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID28741107
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C10H13ClN2O3/c1-5(2)8(10(15)16)13-9(14)7-3-6(11)4-12-7/h3-5,8,12H,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyAKOKCGOKLAMLNS-MRVPVSSYSA-N
XLogP1.51
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate
CID 43422679
(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
(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
(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 94540993
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
(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
N-(2-aminopropyl)-4-chloro-1H-pyrrole-2-carboxamide
CID 63732311
4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide
CID 104981075
4-chloro-N-[1-(2-chlorophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 134012860

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 28741107) is (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is AKOKCGOKLAMLNS-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-5(2)8(10(15)16)13-9(14)7-3-6(11)4-12-7/h3-5,8,12H,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 244.68 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 28741107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).