4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid

C10H12Cl2N2O3 — CID 81063917

IUPAC4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(Cl)c(Cl)[nH]1)CC(=O)O
InChIInChI=1S/C10H12Cl2N2O3/c1-5(2-8(15)16)4-13-10(17)7-3-6(11)9(12)14-7/h3,5,14H,2,4H2,1H3,(H,13,17)(H,15,16)
InChIKeyCQXSRWJPULSEHR-UHFFFAOYSA-N
MW279.12 g/mol
LogP2.16
Rot. Bonds5

About 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid

4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81063917) has the molecular formula C10H12Cl2N2O3 and a molecular weight of 279.12 g/mol. Its IUPAC name is 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81063917
Molecular FormulaC10H12Cl2N2O3
Molecular Weight279.12 g/mol
Exact Mass278.02
IUPAC Name4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(Cl)c(Cl)[nH]1)CC(=O)O
InChIInChI=1S/C10H12Cl2N2O3/c1-5(2-8(15)16)4-13-10(17)7-3-6(11)9(12)14-7/h3,5,14H,2,4H2,1H3,(H,13,17)(H,15,16)
InChIKeyCQXSRWJPULSEHR-UHFFFAOYSA-N
XLogP2.16
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 64541676
3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 81063015
(2R)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 28740856
4,5-dichloro-N-(2-hydroxy-2,3-dimethylbutyl)-1H-pyrrole-2-carboxamide
CID 111486398
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 82782525
2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]pentanedioic acid
CID 54926923
4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 114037038
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063453
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
4-benzamido-3-methylbutanoic acid
CID 81064617

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 81063917) is 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CC(CNC(=O)c1cc(Cl)c(Cl)[nH]1)CC(=O)O.
What is the InChIKey of 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is CQXSRWJPULSEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O3/c1-5(2-8(15)16)4-13-10(17)7-3-6(11)9(12)14-7/h3,5,14H,2,4H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 279.12 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81063917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).