(2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid

C13H17N3O4S — CID 61131690

IUPAC(2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cnc2n(c1=O)CCS2)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-3-7(2)9(12(19)20)15-10(17)8-6-14-13-16(11(8)18)4-5-21-13/h6-7,9H,3-5H2,1-2H3,(H,15,17)(H,19,20)/t7-,9-/m0/s1
InChIKeyVWRGLUXSNPBAOL-CBAPKCEASA-N
MW311.36 g/mol
LogP0.58
Rot. Bonds5

About (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid (PubChem CID 61131690) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid
PubChem CID61131690
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cnc2n(c1=O)CCS2)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-3-7(2)9(12(19)20)15-10(17)8-6-14-13-16(11(8)18)4-5-21-13/h6-7,9H,3-5H2,1-2H3,(H,15,17)(H,19,20)/t7-,9-/m0/s1
InChIKeyVWRGLUXSNPBAOL-CBAPKCEASA-N
XLogP0.58
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid (CID 61131690) is (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cnc2n(c1=O)CCS2)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid?
The InChIKey is VWRGLUXSNPBAOL-CBAPKCEASA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-7(2)9(12(19)20)15-10(17)8-6-14-13-16(11(8)18)4-5-21-13/h6-7,9H,3-5H2,1-2H3,(H,15,17)(H,19,20)/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 61131690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).