2-(7-aminoheptanoylamino)-2-methylpentanoic acid

C13H26N2O3 — CID 61161031

IUPAC2-(7-aminoheptanoylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CCCCCCN)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-9-13(2,12(17)18)15-11(16)8-6-4-5-7-10-14/h3-10,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQHQHBDCVGZYADQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.66
Rot. Bonds10

About 2-(7-aminoheptanoylamino)-2-methylpentanoic acid

2-(7-aminoheptanoylamino)-2-methylpentanoic acid (PubChem CID 61161031) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(7-aminoheptanoylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(7-aminoheptanoylamino)-2-methylpentanoic acid
PubChem CID61161031
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-(7-aminoheptanoylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CCCCCCN)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-9-13(2,12(17)18)15-11(16)8-6-4-5-7-10-14/h3-10,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQHQHBDCVGZYADQ-UHFFFAOYSA-N
XLogP1.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.66
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

2-(4-aminobutanoylamino)-2-methylpentanoic acid
CID 61159882
2-[(6-amino-4,4-dimethylhexanoyl)amino]-2-methylpentanoic acid
CID 65291968
2-[(2-aminoacetyl)amino]-2-methylpentanoic acid
CID 61159879
2-methyl-2-(pentanoylamino)pentanedioic acid
CID 174482649
4-(6-aminohexanoylamino)-4-methylheptanedioic acid
CID 146234237
2-[[2-(2-aminoethoxy)acetyl]amino]-2-methylpentanoic acid
CID 79473096
(2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid
CID 54251917
2-(3-acetamidopropanoylamino)-2-methylpentanoic acid
CID 43618824
2-methyl-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104107
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
CID 24905581
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-methylpentanoic acid
CID 43618799
(2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid
CID 142037846

Frequently Asked Questions

What is the IUPAC name of 2-(7-aminoheptanoylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(7-aminoheptanoylamino)-2-methylpentanoic acid (CID 61161031) is 2-(7-aminoheptanoylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(7-aminoheptanoylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(7-aminoheptanoylamino)-2-methylpentanoic acid is CCCC(C)(NC(=O)CCCCCCN)C(=O)O.
What is the InChIKey of 2-(7-aminoheptanoylamino)-2-methylpentanoic acid?
The InChIKey is QHQHBDCVGZYADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-9-13(2,12(17)18)15-11(16)8-6-4-5-7-10-14/h3-10,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(7-aminoheptanoylamino)-2-methylpentanoic acid?
2-(7-aminoheptanoylamino)-2-methylpentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminoheptanoylamino)-2-methylpentanoic acid is sourced from PubChem (CID 61161031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).