(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid

C12H16Cl2N2O3 — CID 93309927

IUPAC(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc(Cl)c(Cl)n1C)C(=O)O
InChIInChI=1S/C12H16Cl2N2O3/c1-4-6(2)9(12(18)19)15-11(17)8-5-7(13)10(14)16(8)3/h5-6,9H,4H2,1-3H3,(H,15,17)(H,18,19)/t6-,9+/m1/s1
InChIKeyFYXLXGFSMIYRIC-MUWHJKNJSA-N
MW307.18 g/mol
LogP2.56
Rot. Bonds5

About (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid

(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 93309927) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID93309927
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc(Cl)c(Cl)n1C)C(=O)O
InChIInChI=1S/C12H16Cl2N2O3/c1-4-6(2)9(12(18)19)15-11(17)8-5-7(13)10(14)16(8)3/h5-6,9H,4H2,1-3H3,(H,15,17)(H,18,19)/t6-,9+/m1/s1
InChIKeyFYXLXGFSMIYRIC-MUWHJKNJSA-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

Analyze (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43356454
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43170154
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
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674269
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid
CID 114212558
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 61143788
(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid
CID 7070103
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61185701

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid (CID 93309927) is (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)c1cc(Cl)c(Cl)n1C)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is FYXLXGFSMIYRIC-MUWHJKNJSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3/c1-4-6(2)9(12(18)19)15-11(17)8-5-7(13)10(14)16(8)3/h5-6,9H,4H2,1-3H3,(H,15,17)(H,18,19)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-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 (2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 93309927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).