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

C10H13ClN2O4 — CID 66001912

IUPAC4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1cc(Cl)c[nH]1)CC(=O)O
InChIInChI=1S/C10H13ClN2O4/c1-10(17,3-8(14)15)5-13-9(16)7-2-6(11)4-12-7/h2,4,12,17H,3,5H2,1H3,(H,13,16)(H,14,15)
InChIKeyAVHKTGFOGKKHQH-UHFFFAOYSA-N
MW260.68 g/mol
LogP0.62
Rot. Bonds5

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

4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001912) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is 4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001912
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Name4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1cc(Cl)c[nH]1)CC(=O)O
InChIInChI=1S/C10H13ClN2O4/c1-10(17,3-8(14)15)5-13-9(16)7-2-6(11)4-12-7/h2,4,12,17H,3,5H2,1H3,(H,13,16)(H,14,15)
InChIKeyAVHKTGFOGKKHQH-UHFFFAOYSA-N
XLogP0.62
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 62034657
(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 94540993
4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66002899
4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 107959662
4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001714
3-hydroxy-3-methyl-4-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
CID 114039659
4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 66171291
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
N-(2-aminopropyl)-4-chloro-1H-pyrrole-2-carboxamide
CID 63732311
2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 115909965
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid (CID 66001912) is 4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)c1cc(Cl)c[nH]1)CC(=O)O.
What is the InChIKey of 4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is AVHKTGFOGKKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4/c1-10(17,3-8(14)15)5-13-9(16)7-2-6(11)4-12-7/h2,4,12,17H,3,5H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 260.68 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).