7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid

C12H24N2O3 — CID 80543842

IUPAC7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
SMILESCC(CCN)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-10(7-8-13)12(17)14-9-5-3-2-4-6-11(15)16/h10H,2-9,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyWOMJCDSLAOFHRQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.12
Rot. Bonds10

About 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid

7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid (PubChem CID 80543842) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
PubChem CID80543842
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
SMILESCC(CCN)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-10(7-8-13)12(17)14-9-5-3-2-4-6-11(15)16/h10H,2-9,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyWOMJCDSLAOFHRQ-UHFFFAOYSA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.12
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

7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
4-amino-N-(3-aminopropyl)-2-methylbutanamide
CID 80543775
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
5-amino-2-methyl-N-(7-methyloctyl)pentanamide
CID 104684762
4-amino-2-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519191
14-(2-aminoethylamino)tetradecanoic acid
CID 173203671
11-(3-aminopropanoylamino)undecanoic acid;ethane
CID 170598343
5-[(5-amino-4-methylpentanoyl)amino]pentanoic acid
CID 82689538
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
CID 170598258
4-amino-2-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 80543906

Frequently Asked Questions

What is the IUPAC name of 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid?
The IUPAC name of 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid (CID 80543842) is 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid is CC(CCN)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid?
The InChIKey is WOMJCDSLAOFHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-10(7-8-13)12(17)14-9-5-3-2-4-6-11(15)16/h10H,2-9,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid?
7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.12, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid is sourced from PubChem (CID 80543842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).