(2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid

C12H19N3O3S — CID 55011894

IUPAC(2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-8(2)10(11(16)17)14-12(18)15(3)5-9-6-19-7-13-9/h6-8,10H,4-5H2,1-3H3,(H,14,18)(H,16,17)/t8-,10-/m0/s1
InChIKeyLVDUCULXLJTOQI-WPRPVWTQSA-N
MW285.37 g/mol
LogP1.78
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid (PubChem CID 55011894) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid
PubChem CID55011894
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-8(2)10(11(16)17)14-12(18)15(3)5-9-6-19-7-13-9/h6-8,10H,4-5H2,1-3H3,(H,14,18)(H,16,17)/t8-,10-/m0/s1
InChIKeyLVDUCULXLJTOQI-WPRPVWTQSA-N
XLogP1.78
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid (CID 55011894) is (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid?
The InChIKey is LVDUCULXLJTOQI-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-8(2)10(11(16)17)14-12(18)15(3)5-9-6-19-7-13-9/h6-8,10H,4-5H2,1-3H3,(H,14,18)(H,16,17)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 55011894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).