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

C12H18N2O3S — CID 29135203

IUPAC(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s1
InChIInChI=1S/C12H18N2O3S/c1-6(2)5-9(12(16)17)14-11(15)10-7(3)13-8(4)18-10/h6,9H,5H2,1-4H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyQWFNZSJLRUSZPL-VIFPVBQESA-N
MW270.35 g/mol
LogP1.99
Rot. Bonds5

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

(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 29135203) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
PubChem CID29135203
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s1
InChIInChI=1S/C12H18N2O3S/c1-6(2)5-9(12(16)17)14-11(15)10-7(3)13-8(4)18-10/h6,9H,5H2,1-4H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyQWFNZSJLRUSZPL-VIFPVBQESA-N
XLogP1.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid (CID 29135203) is (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid is Cc1nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s1.
What is the InChIKey of (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is QWFNZSJLRUSZPL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-6(2)5-9(12(16)17)14-11(15)10-7(3)13-8(4)18-10/h6,9H,5H2,1-4H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 29135203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).