3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid

C13H25N3O4 — CID 122015297

IUPAC3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid
SMILESCCCC(C)C(=O)NCCNC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H25N3O4/c1-4-5-10(2)12(19)14-7-8-15-13(20)16(3)9-6-11(17)18/h10H,4-9H2,1-3H3,(H,14,19)(H,15,20)(H,17,18)
InChIKeyQGOAMMDLBILZKK-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.65
Rot. Bonds9

About 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid

3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid (PubChem CID 122015297) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid
PubChem CID122015297
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid
SMILESCCCC(C)C(=O)NCCNC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H25N3O4/c1-4-5-10(2)12(19)14-7-8-15-13(20)16(3)9-6-11(17)18/h10H,4-9H2,1-3H3,(H,14,19)(H,15,20)(H,17,18)
InChIKeyQGOAMMDLBILZKK-UHFFFAOYSA-N
XLogP0.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpentanoylamino)butanoic acid
CID 43209777
3-[methyl(pentan-2-ylcarbamoyl)amino]propanoic acid
CID 61181867
3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 61195850
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
2-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 62659666
3-[(4-ethyl-3-methoxyhexyl)carbamoyl-methylamino]propanoic acid
CID 122007399
6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid
CID 113499758
3-[methyl(2-propylpentanoyl)amino]propanoic acid
CID 82985471
(2R)-N-[2-[butyl(methyl)amino]-2-oxoethyl]-2-methylpentanamide
CID 145399681
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid (CID 122015297) is 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid is CCCC(C)C(=O)NCCNC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is QGOAMMDLBILZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-4-5-10(2)12(19)14-7-8-15-13(20)16(3)9-6-11(17)18/h10H,4-9H2,1-3H3,(H,14,19)(H,15,20)(H,17,18).
What are the key properties of 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid?
3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122015297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).