2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid

C12H16Cl2N2O3 — CID 43170154

IUPAC2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cc(Cl)c(Cl)n1C)C(=O)O
InChIInChI=1S/C12H16Cl2N2O3/c1-6(2)4-8(12(18)19)15-11(17)9-5-7(13)10(14)16(9)3/h5-6,8H,4H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyQATYJMPNHNTIGV-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.56
Rot. Bonds5

About 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 43170154) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID43170154
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cc(Cl)c(Cl)n1C)C(=O)O
InChIInChI=1S/C12H16Cl2N2O3/c1-6(2)4-8(12(18)19)15-11(17)9-5-7(13)10(14)16(9)3/h5-6,8H,4H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyQATYJMPNHNTIGV-UHFFFAOYSA-N
XLogP2.56
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 43171651
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60831652
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid
CID 114212558
3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674269
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 93309927
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43356454
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43639403
(2R)-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975609
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
(2R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 61143788
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832858

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid (CID 43170154) is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1cc(Cl)c(Cl)n1C)C(=O)O.
What is the InChIKey of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is QATYJMPNHNTIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3/c1-6(2)4-8(12(18)19)15-11(17)9-5-7(13)10(14)16(9)3/h5-6,8H,4H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 307.18 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 43170154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).