2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C11H17N3O3S — CID 66380325

IUPAC2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)[C@H](N)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-3-6(2)9(12)10(15)13-4-8-14-7(5-18-8)11(16)17/h5-6,9H,3-4,12H2,1-2H3,(H,13,15)(H,16,17)/t6?,9-/m0/s1
InChIKeyGPPMDUGVPLZVOY-HSOSERFQSA-N
MW271.34 g/mol
LogP0.83
Rot. Bonds6

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

2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380325) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380325
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)[C@H](N)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-3-6(2)9(12)10(15)13-4-8-14-7(5-18-8)11(16)17/h5-6,9H,3-4,12H2,1-2H3,(H,13,15)(H,16,17)/t6?,9-/m0/s1
InChIKeyGPPMDUGVPLZVOY-HSOSERFQSA-N
XLogP0.83
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
(2S,3S)-2-amino-3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 61157071
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380850
methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110481468
2-[[(2-amino-4-methoxybutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380899
(2S,3S)-2-amino-3-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide
CID 61283871
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120687741
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381665
2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106312493

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380325) is 2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CCC(C)[C@H](N)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GPPMDUGVPLZVOY-HSOSERFQSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-6(2)9(12)10(15)13-4-8-14-7(5-18-8)11(16)17/h5-6,9H,3-4,12H2,1-2H3,(H,13,15)(H,16,17)/t6?,9-/m0/s1.
What are the key properties of 2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).