(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H18N2O3S — CID 126446498

IUPAC(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccn(C)c1C)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-8-9(4-6-14(8)2)11(15)13-10(12(16)17)5-7-18-3/h4,6,10H,5,7H2,1-3H3,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeyXCLGZZFTPMYCSL-SNVBAGLBSA-N
MW270.35 g/mol
LogP1.27
Rot. Bonds6

About (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 126446498) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID126446498
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccn(C)c1C)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-8-9(4-6-14(8)2)11(15)13-10(12(16)17)5-7-18-3/h4,6,10H,5,7H2,1-3H3,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeyXCLGZZFTPMYCSL-SNVBAGLBSA-N
XLogP1.27
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 163043957
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 126446498) is (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1ccn(C)c1C)C(=O)O.
What is the InChIKey of (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XCLGZZFTPMYCSL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-9(4-6-14(8)2)11(15)13-10(12(16)17)5-7-18-3/h4,6,10H,5,7H2,1-3H3,(H,13,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 126446498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).