2-(7-aminoheptanoylamino)-4-methoxybutanoic acid

C12H24N2O4 — CID 62478125

IUPAC2-(7-aminoheptanoylamino)-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCCCCCN)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-18-9-7-10(12(16)17)14-11(15)6-4-2-3-5-8-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyPYTRVMSBODEOMK-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.50
Rot. Bonds11

About 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid

2-(7-aminoheptanoylamino)-4-methoxybutanoic acid (PubChem CID 62478125) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(7-aminoheptanoylamino)-4-methoxybutanoic acid
PubChem CID62478125
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-(7-aminoheptanoylamino)-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCCCCCN)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-18-9-7-10(12(16)17)14-11(15)6-4-2-3-5-8-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyPYTRVMSBODEOMK-UHFFFAOYSA-N
XLogP0.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(heptanoylamino)-4-methoxybutanoic acid
CID 62479658
2-(6-aminohexanoylamino)-5-methoxy-5-oxopentanoic acid
CID 82787226
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614

Frequently Asked Questions

What is the IUPAC name of 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid?
The IUPAC name of 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid (CID 62478125) is 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid?
The canonical SMILES for 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid is COCCC(NC(=O)CCCCCCN)C(=O)O.
What is the InChIKey of 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid?
The InChIKey is PYTRVMSBODEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-18-9-7-10(12(16)17)14-11(15)6-4-2-3-5-8-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid?
2-(7-aminoheptanoylamino)-4-methoxybutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.50, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminoheptanoylamino)-4-methoxybutanoic acid is sourced from PubChem (CID 62478125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).