7-(butylcarbamoylamino)heptanoic acid

C12H24N2O3 — CID 28786256

IUPAC7-(butylcarbamoylamino)heptanoic acid
SMILESCCCCNC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-2-3-9-13-12(17)14-10-7-5-4-6-8-11(15)16/h2-10H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyPCEGVBSPIHWHJT-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.12
Rot. Bonds10

About 7-(butylcarbamoylamino)heptanoic acid

7-(butylcarbamoylamino)heptanoic acid (PubChem CID 28786256) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 7-(butylcarbamoylamino)heptanoic acid.

Molecular Properties

Compound Name7-(butylcarbamoylamino)heptanoic acid
PubChem CID28786256
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name7-(butylcarbamoylamino)heptanoic acid
SMILESCCCCNC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-2-3-9-13-12(17)14-10-7-5-4-6-8-11(15)16/h2-10H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyPCEGVBSPIHWHJT-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(pentylcarbamoylamino)butanoic acid
CID 28511535
1-butyl-3-octylurea
CID 17269600
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
7-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]heptanoic acid
CID 61202867
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-(butylamino)-6-oxohexanoic acid
CID 43529485
N-butylbutan-1-amine;decanedioic acid
CID 159923840
CID 57488644
CID 57488644
2-(heptylcarbamoylamino)acetic acid
CID 43129060
16-(butanoylamino)hexadecanoic acid
CID 118711043
6-(octylcarbamoylamino)hexanamide
CID 11833003

Frequently Asked Questions

What is the IUPAC name of 7-(butylcarbamoylamino)heptanoic acid?
The IUPAC name of 7-(butylcarbamoylamino)heptanoic acid (CID 28786256) is 7-(butylcarbamoylamino)heptanoic acid.
What is the SMILES notation for 7-(butylcarbamoylamino)heptanoic acid?
The canonical SMILES for 7-(butylcarbamoylamino)heptanoic acid is CCCCNC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-(butylcarbamoylamino)heptanoic acid?
The InChIKey is PCEGVBSPIHWHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-2-3-9-13-12(17)14-10-7-5-4-6-8-11(15)16/h2-10H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 7-(butylcarbamoylamino)heptanoic acid?
7-(butylcarbamoylamino)heptanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylcarbamoylamino)heptanoic acid is sourced from PubChem (CID 28786256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).