(2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

C14H17N3O3S — CID 45490970

IUPAC(2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCc1nc(-n2cccc2)sc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H17N3O3S/c1-8(2)10(13(19)20)16-12(18)11-9(3)15-14(21-11)17-6-4-5-7-17/h4-8,10H,1-3H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyREGDRCHUMAODCE-JTQLQIEISA-N
MW307.38 g/mol
LogP2.08
Rot. Bonds5

About (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (PubChem CID 45490970) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
PubChem CID45490970
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCc1nc(-n2cccc2)sc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H17N3O3S/c1-8(2)10(13(19)20)16-12(18)11-9(3)15-14(21-11)17-6-4-5-7-17/h4-8,10H,1-3H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyREGDRCHUMAODCE-JTQLQIEISA-N
XLogP2.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic 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

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 110205611
N,4-dimethyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53013907
(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119368319
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 75490678
4-methyl-N-(3-phenylpropyl)-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 20889831
4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 71829366
N-(2-fluorophenyl)-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 42569304
N-(1-phenylethyl)-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134359
N-[(1S)-1-phenylethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 95092719
2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 75269417
N-[2-(4-hydroxyphenyl)ethyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 29133126
N-(1-carbamoylazetidin-3-yl)-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 146022937

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (CID 45490970) is (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is Cc1nc(-n2cccc2)sc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is REGDRCHUMAODCE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8(2)10(13(19)20)16-12(18)11-9(3)15-14(21-11)17-6-4-5-7-17/h4-8,10H,1-3H3,(H,16,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 45490970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).