[butanoyl(formyl)amino] 7-aminoheptanoate

C12H22N2O4 — CID 155691855

IUPAC[butanoyl(formyl)amino] 7-aminoheptanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCCCCCN
InChIInChI=1S/C12H22N2O4/c1-2-7-11(16)14(10-15)18-12(17)8-5-3-4-6-9-13/h10H,2-9,13H2,1H3
InChIKeyOXPUZEKLEDJLDS-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.14
Rot. Bonds9

About [butanoyl(formyl)amino] 7-aminoheptanoate

[butanoyl(formyl)amino] 7-aminoheptanoate (PubChem CID 155691855) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 7-aminoheptanoate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 7-aminoheptanoate
PubChem CID155691855
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name[butanoyl(formyl)amino] 7-aminoheptanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCCCCCN
InChIInChI=1S/C12H22N2O4/c1-2-7-11(16)14(10-15)18-12(17)8-5-3-4-6-9-13/h10H,2-9,13H2,1H3
InChIKeyOXPUZEKLEDJLDS-UHFFFAOYSA-N
XLogP1.14
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[butanoyl(formyl)amino] heptanoate
CID 142601688
[butanoyl(formyl)amino] 2-aminoacetate
CID 142359847
[butanoyl(formyl)amino] 5-methylhexanoate
CID 170597603
[butanoyl(formyl)amino] 4-(methylamino)butanoate
CID 155461543
N-formyl-N-methoxybutanamide
CID 89360816
ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
azane;dimethylamino 5-aminopentanoate
CID 174441073
butyl 7-aminoheptanoate
CID 20502898
pentyl 7-aminoheptanoate
CID 61304511
decan-1-amine;hydroxymethyl docosanoate
CID 159628132
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982

Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] 7-aminoheptanoate?
The IUPAC name of [butanoyl(formyl)amino] 7-aminoheptanoate (CID 155691855) is [butanoyl(formyl)amino] 7-aminoheptanoate.
What is the SMILES notation for [butanoyl(formyl)amino] 7-aminoheptanoate?
The canonical SMILES for [butanoyl(formyl)amino] 7-aminoheptanoate is CCCC(=O)N(C=O)OC(=O)CCCCCCN.
What is the InChIKey of [butanoyl(formyl)amino] 7-aminoheptanoate?
The InChIKey is OXPUZEKLEDJLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-7-11(16)14(10-15)18-12(17)8-5-3-4-6-9-13/h10H,2-9,13H2,1H3.
What are the key properties of [butanoyl(formyl)amino] 7-aminoheptanoate?
[butanoyl(formyl)amino] 7-aminoheptanoate has a molecular weight of 258.32 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 7-aminoheptanoate is sourced from PubChem (CID 155691855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).