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

C12H18N2O3S — CID 29131629

IUPAC(2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1sc(C)nc1C)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-5-6(2)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)/t6-,9+/m1/s1
InChIKeyVCAJRRWBUFNICO-MUWHJKNJSA-N
MW270.35 g/mol
LogP1.99
Rot. Bonds5

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

(2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 29131629) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid
PubChem CID29131629
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1sc(C)nc1C)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-5-6(2)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)/t6-,9+/m1/s1
InChIKeyVCAJRRWBUFNICO-MUWHJKNJSA-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,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid (CID 29131629) is (2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)c1sc(C)nc1C)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is VCAJRRWBUFNICO-MUWHJKNJSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-5-6(2)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)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid?
(2S,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-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,3R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 29131629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).