(2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid

C15H23N3O3S — CID 163879243

IUPAC(2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cnc([C@H]2CC2C)s1)C(=O)O
InChIInChI=1S/C15H23N3O3S/c1-8(2)12(14(19)20)17-15(21)18(4)7-10-6-16-13(22-10)11-5-9(11)3/h6,8-9,11-12H,5,7H2,1-4H3,(H,17,21)(H,19,20)/t9?,11-,12-/m0/s1
InChIKeyPRQLWJKXRWUXJJ-WEBCLNCGSA-N
MW325.43 g/mol
LogP2.52
Rot. Bonds6

About (2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid

(2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid (PubChem CID 163879243) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid
PubChem CID163879243
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cnc([C@H]2CC2C)s1)C(=O)O
InChIInChI=1S/C15H23N3O3S/c1-8(2)12(14(19)20)17-15(21)18(4)7-10-6-16-13(22-10)11-5-9(11)3/h6,8-9,11-12H,5,7H2,1-4H3,(H,17,21)(H,19,20)/t9?,11-,12-/m0/s1
InChIKeyPRQLWJKXRWUXJJ-WEBCLNCGSA-N
XLogP2.52
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.52
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-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid (CID 163879243) is (2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)N(C)Cc1cnc([C@H]2CC2C)s1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid?
The InChIKey is PRQLWJKXRWUXJJ-WEBCLNCGSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-8(2)12(14(19)20)17-15(21)18(4)7-10-6-16-13(22-10)11-5-9(11)3/h6,8-9,11-12H,5,7H2,1-4H3,(H,17,21)(H,19,20)/t9?,11-,12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.52, 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-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 163879243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).