2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid

C12H17N3O4 — CID 65218813

IUPAC2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-2-4-9(11(17)18)7-14-10(16)8-15-6-3-5-13-12(15)19/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyKBLOVRSPMDQYJF-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.14
Rot. Bonds7

About 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid

2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid (PubChem CID 65218813) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid
PubChem CID65218813
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-2-4-9(11(17)18)7-14-10(16)8-15-6-3-5-13-12(15)19/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyKBLOVRSPMDQYJF-UHFFFAOYSA-N
XLogP-0.14
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid (CID 65218813) is 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)Cn1cccnc1=O)C(=O)O.
What is the InChIKey of 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid?
The InChIKey is KBLOVRSPMDQYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-4-9(11(17)18)7-14-10(16)8-15-6-3-5-13-12(15)19/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid?
2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 65218813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).