(3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid

C11H16N2O3S — CID 97328202

IUPAC(3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)NC(=O)c1csc(C)n1
InChIInChI=1S/C11H16N2O3S/c1-3-4-8(5-10(14)15)13-11(16)9-6-17-7(2)12-9/h6,8H,3-5H2,1-2H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyASBATHNNMOJLQD-QMMMGPOBSA-N
MW256.33 g/mol
LogP1.82
Rot. Bonds6

About (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid

(3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid (PubChem CID 97328202) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
PubChem CID97328202
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)NC(=O)c1csc(C)n1
InChIInChI=1S/C11H16N2O3S/c1-3-4-8(5-10(14)15)13-11(16)9-6-17-7(2)12-9/h6,8H,3-5H2,1-2H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyASBATHNNMOJLQD-QMMMGPOBSA-N
XLogP1.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid with MolForge

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Related Compounds

N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 103920000
(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199559
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199703
ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 94211552
N-(4-hydroxybutan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 81048571
4-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]heptanoic acid
CID 65199713
N-(1-hydroxy-4-methylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 103750834
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
ethyl 4-(1-methoxypentan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698071
(3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid
CID 126451493
N-[(2S)-1-aminopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 131019261
4-methyl-5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 82684188

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid (CID 97328202) is (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid is CCC[C@@H](CC(=O)O)NC(=O)c1csc(C)n1.
What is the InChIKey of (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is ASBATHNNMOJLQD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-4-8(5-10(14)15)13-11(16)9-6-17-7(2)12-9/h6,8H,3-5H2,1-2H3,(H,13,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid?
(3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 97328202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).