(3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid

C14H21N3O4 — CID 65494312

IUPAC(3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid
SMILESCC(C)CC(CNC(=O)Cn1cccnc1=O)CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-10(2)6-11(7-13(19)20)8-16-12(18)9-17-5-3-4-15-14(17)21/h3-5,10-11H,6-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyJLUFQFACGITTEL-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.50
Rot. Bonds8

About (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid

(3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid (PubChem CID 65494312) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid
PubChem CID65494312
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid
SMILESCC(C)CC(CNC(=O)Cn1cccnc1=O)CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-10(2)6-11(7-13(19)20)8-16-12(18)9-17-5-3-4-15-14(17)21/h3-5,10-11H,6-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyJLUFQFACGITTEL-UHFFFAOYSA-N
XLogP0.50
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid (CID 65494312) is (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid is CC(C)CC(CNC(=O)Cn1cccnc1=O)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid?
The InChIKey is JLUFQFACGITTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(2)6-11(7-13(19)20)8-16-12(18)9-17-5-3-4-15-14(17)21/h3-5,10-11H,6-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]hexanoic acid is sourced from PubChem (CID 65494312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).