(2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

C12H19N3O3S — CID 55171111

IUPAC(2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCc1ncsc1CNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-7(2)4-9(11(16)17)15-12(18)13-5-10-8(3)14-6-19-10/h6-7,9H,4-5H2,1-3H3,(H,16,17)(H2,13,15,18)/t9-/m0/s1
InChIKeyIKKQFOAALGTQDW-VIFPVBQESA-N
MW285.37 g/mol
LogP1.75
Rot. Bonds6

About (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

(2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 55171111) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
PubChem CID55171111
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCc1ncsc1CNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-7(2)4-9(11(16)17)15-12(18)13-5-10-8(3)14-6-19-10/h6-7,9H,4-5H2,1-3H3,(H,16,17)(H2,13,15,18)/t9-/m0/s1
InChIKeyIKKQFOAALGTQDW-VIFPVBQESA-N
XLogP1.75
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (CID 55171111) is (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is Cc1ncsc1CNC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is IKKQFOAALGTQDW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7(2)4-9(11(16)17)15-12(18)13-5-10-8(3)14-6-19-10/h6-7,9H,4-5H2,1-3H3,(H,16,17)(H2,13,15,18)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 55171111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).