(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid

C14H20N4O3S — CID 120964625

IUPAC(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid
SMILESCCCc1cc(=O)n2nc(N[C@H](C(=O)O)[C@@H](C)CC)sc2n1
InChIInChI=1S/C14H20N4O3S/c1-4-6-9-7-10(19)18-14(15-9)22-13(17-18)16-11(12(20)21)8(3)5-2/h7-8,11H,4-6H2,1-3H3,(H,16,17)(H,20,21)/t8-,11-/m0/s1
InChIKeyBMGAOVOQRIVVJL-KWQFWETISA-N
MW324.41 g/mol
LogP2.01
Rot. Bonds7

About (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid (PubChem CID 120964625) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid
PubChem CID120964625
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid
SMILESCCCc1cc(=O)n2nc(N[C@H](C(=O)O)[C@@H](C)CC)sc2n1
InChIInChI=1S/C14H20N4O3S/c1-4-6-9-7-10(19)18-14(15-9)22-13(17-18)16-11(12(20)21)8(3)5-2/h7-8,11H,4-6H2,1-3H3,(H,16,17)(H,20,21)/t8-,11-/m0/s1
InChIKeyBMGAOVOQRIVVJL-KWQFWETISA-N
XLogP2.01
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid (CID 120964625) is (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid is CCCc1cc(=O)n2nc(N[C@H](C(=O)O)[C@@H](C)CC)sc2n1.
What is the InChIKey of (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid?
The InChIKey is BMGAOVOQRIVVJL-KWQFWETISA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-4-6-9-7-10(19)18-14(15-9)22-13(17-18)16-11(12(20)21)8(3)5-2/h7-8,11H,4-6H2,1-3H3,(H,16,17)(H,20,21)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid has a molecular weight of 324.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid is sourced from PubChem (CID 120964625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).