(3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid

C10H13N3O4 — CID 59947733

IUPAC(3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)Cn1cnccc1=O
InChIInChI=1S/C10H13N3O4/c1-11-7(4-10(16)17)8(14)5-13-6-12-3-2-9(13)15/h2-3,6-7,11H,4-5H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyNKSKFAGODIOVGU-ZETCQYMHSA-N
MW239.23 g/mol
LogP-1.12
Rot. Bonds6

About (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid

(3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid (PubChem CID 59947733) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid
PubChem CID59947733
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name(3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)Cn1cnccc1=O
InChIInChI=1S/C10H13N3O4/c1-11-7(4-10(16)17)8(14)5-13-6-12-3-2-9(13)15/h2-3,6-7,11H,4-5H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyNKSKFAGODIOVGU-ZETCQYMHSA-N
XLogP-1.12
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(methylamino)-4-oxo-5-pyridin-4-yloxypentanoic acid
CID 59947502
3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one
CID 63769561
2-(6-oxopyrimidin-1-yl)-N-phenylacetamide
CID 115679497
3-(3-methoxy-2-oxopropyl)pyrimidin-4-one
CID 107507777
N-(cyanomethyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 115679462
3-(2-methylidenebutyl)pyrimidin-4-one
CID 115897556
3-propylpyrimidin-4-one
CID 115679465
3-(2-hydroxypropyl)pyrimidin-4-one
CID 63770069
N-(4-ethylphenyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 121064147
N-[4-(dimethylamino)phenyl]-2-(6-oxopyrimidin-1-yl)acetamide
CID 121064222
N-(4-methoxyphenyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 115679434
2,2-dimethyl-5-(6-oxopyrimidin-1-yl)pentanoic acid
CID 65255254

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid?
The IUPAC name of (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid (CID 59947733) is (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid.
What is the SMILES notation for (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid?
The canonical SMILES for (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid is CN[C@@H](CC(=O)O)C(=O)Cn1cnccc1=O.
What is the InChIKey of (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid?
The InChIKey is NKSKFAGODIOVGU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-11-7(4-10(16)17)8(14)5-13-6-12-3-2-9(13)15/h2-3,6-7,11H,4-5H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid?
(3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid has a molecular weight of 239.23 g/mol, XLogP of -1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-4-oxo-5-(6-oxopyrimidin-1-yl)pentanoic acid is sourced from PubChem (CID 59947733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).