2-(2-methylbutanoylamino)heptanoic acid

C12H23NO3 — CID 115910245

IUPAC2-(2-methylbutanoylamino)heptanoic acid
SMILESCCCCCC(NC(=O)C(C)CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-6-7-8-10(12(15)16)13-11(14)9(3)5-2/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNWSNHIAZOYDNNB-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds8

About 2-(2-methylbutanoylamino)heptanoic acid

2-(2-methylbutanoylamino)heptanoic acid (PubChem CID 115910245) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(2-methylbutanoylamino)heptanoic acid.

Molecular Properties

Compound Name2-(2-methylbutanoylamino)heptanoic acid
PubChem CID115910245
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-(2-methylbutanoylamino)heptanoic acid
SMILESCCCCCC(NC(=O)C(C)CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-6-7-8-10(12(15)16)13-11(14)9(3)5-2/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNWSNHIAZOYDNNB-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
5-amino-2-(2-methyldodecanoylamino)-5-oxopentanoic acid
CID 90241102
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium
CID 155766327
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
2-acetamidotetracosanoic acid
CID 13224380
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoylamino)heptanoic acid?
The IUPAC name of 2-(2-methylbutanoylamino)heptanoic acid (CID 115910245) is 2-(2-methylbutanoylamino)heptanoic acid.
What is the SMILES notation for 2-(2-methylbutanoylamino)heptanoic acid?
The canonical SMILES for 2-(2-methylbutanoylamino)heptanoic acid is CCCCCC(NC(=O)C(C)CC)C(=O)O.
What is the InChIKey of 2-(2-methylbutanoylamino)heptanoic acid?
The InChIKey is NWSNHIAZOYDNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-6-7-8-10(12(15)16)13-11(14)9(3)5-2/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-methylbutanoylamino)heptanoic acid?
2-(2-methylbutanoylamino)heptanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoylamino)heptanoic acid is sourced from PubChem (CID 115910245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).