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

C12H18N2O3S — CID 119359365

IUPAC(2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCCCc1ncc(C(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-4-5-9-13-6-8(18-9)11(15)14-10(7(2)3)12(16)17/h6-7,10H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyMPVZRWWYZWQELJ-JTQLQIEISA-N
MW270.35 g/mol
LogP1.93
Rot. Bonds6

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

(2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid (PubChem CID 119359365) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
PubChem CID119359365
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCCCc1ncc(C(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-4-5-9-13-6-8(18-9)11(15)14-10(7(2)3)12(16)17/h6-7,10H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyMPVZRWWYZWQELJ-JTQLQIEISA-N
XLogP1.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid (CID 119359365) is (2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid is CCCc1ncc(C(=O)N[C@H](C(=O)O)C(C)C)s1.
What is the InChIKey of (2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is MPVZRWWYZWQELJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-5-9-13-6-8(18-9)11(15)14-10(7(2)3)12(16)17/h6-7,10H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119359365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).