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

C11H17N3O3S — CID 55116101

IUPAC(2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1sc(N)nc1C)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-4-5(2)7(10(16)17)14-9(15)8-6(3)13-11(12)18-8/h5,7H,4H2,1-3H3,(H2,12,13)(H,14,15)(H,16,17)/t5-,7-/m0/s1
InChIKeyNGTDXJNSFLULSV-FSPLSTOPSA-N
MW271.34 g/mol
LogP1.26
Rot. Bonds5

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

(2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 55116101) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid
PubChem CID55116101
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1sc(N)nc1C)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-4-5(2)7(10(16)17)14-9(15)8-6(3)13-11(12)18-8/h5,7H,4H2,1-3H3,(H2,12,13)(H,14,15)(H,16,17)/t5-,7-/m0/s1
InChIKeyNGTDXJNSFLULSV-FSPLSTOPSA-N
XLogP1.26
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate
CID 62792031
2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid
CID 81078004
(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194046
3-methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 18071894
2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 79249595
5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 82845398
2-amino-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 118763339
2-amino-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45058673
2-amino-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55115011
2-amino-N-(dicyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62792433
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 61173794

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid (CID 55116101) is (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1sc(N)nc1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is NGTDXJNSFLULSV-FSPLSTOPSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-4-5(2)7(10(16)17)14-9(15)8-6(3)13-11(12)18-8/h5,7H,4H2,1-3H3,(H2,12,13)(H,14,15)(H,16,17)/t5-,7-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 55116101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).