(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C14H21N3O4S — CID 120695115

IUPAC(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1nc(C)c(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)s1
InChIInChI=1S/C14H21N3O4S/c1-7(2)5-10(14(20)21)17-11(18)6-15-13(19)12-8(3)16-9(4)22-12/h7,10H,5-6H2,1-4H3,(H,15,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyBFUDWRPCGDABQV-JTQLQIEISA-N
MW327.41 g/mol
LogP1.11
Rot. Bonds7

About (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695115) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695115
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1nc(C)c(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)s1
InChIInChI=1S/C14H21N3O4S/c1-7(2)5-10(14(20)21)17-11(18)6-15-13(19)12-8(3)16-9(4)22-12/h7,10H,5-6H2,1-4H3,(H,15,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyBFUDWRPCGDABQV-JTQLQIEISA-N
XLogP1.11
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-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

(2S)-4-methyl-2-[[2-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695141
N-(2-hydroxy-4-methylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 103771231
(2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694717
(2R)-4-methyl-2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 119363922
(2S)-4-methyl-2-[[2-(thiadiazole-5-carbonylamino)acetyl]amino]pentanoic acid
CID 120695799
(2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 120694342
(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 39315129
(2R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 78972825
(2R)-2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 110835406
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 43630699
(2S)-4-methyl-2-[[2-[(3-methylpyridine-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695622
(2S)-2-[[2-[(7-methoxy-2-methylquinoline-3-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695115) is (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is Cc1nc(C)c(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)s1.
What is the InChIKey of (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is BFUDWRPCGDABQV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-7(2)5-10(14(20)21)17-11(18)6-15-13(19)12-8(3)16-9(4)22-12/h7,10H,5-6H2,1-4H3,(H,15,19)(H,17,18)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 327.41 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).