3-(undecylamino)butanoic acid

C15H31NO2 — CID 57087674

IUPAC3-(undecylamino)butanoic acid
SMILESCCCCCCCCCCCNC(C)CC(=O)O
InChIInChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-16-14(2)13-15(17)18/h14,16H,3-13H2,1-2H3,(H,17,18)
InChIKeyFSYGHSJPCNYBMQ-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.97
Rot. Bonds13

About 3-(undecylamino)butanoic acid

3-(undecylamino)butanoic acid (PubChem CID 57087674) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-(undecylamino)butanoic acid.

Molecular Properties

Compound Name3-(undecylamino)butanoic acid
PubChem CID57087674
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name3-(undecylamino)butanoic acid
SMILESCCCCCCCCCCCNC(C)CC(=O)O
InChIInChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-16-14(2)13-15(17)18/h14,16H,3-13H2,1-2H3,(H,17,18)
InChIKeyFSYGHSJPCNYBMQ-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.97
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

3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856
methyl 3-(dodecylamino)butanoate
CID 110188383
2-(decylamino)butanedioic acid
CID 11162902
3-[(5-amino-5-oxopentyl)amino]butanoic acid
CID 106237220
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
octadecanoic acid;N-propan-2-ylpentadecan-1-amine
CID 174971030
3-(heptanoylamino)butanoic acid
CID 43360958
(2S)-2-(hexylamino)propan-1-ol
CID 88509072
formaldehyde;methanol;18-(pentylamino)nonadecanoic acid
CID 145026869
N-butan-2-yldodecan-1-amine
CID 63489622

Frequently Asked Questions

What is the IUPAC name of 3-(undecylamino)butanoic acid?
The IUPAC name of 3-(undecylamino)butanoic acid (CID 57087674) is 3-(undecylamino)butanoic acid.
What is the SMILES notation for 3-(undecylamino)butanoic acid?
The canonical SMILES for 3-(undecylamino)butanoic acid is CCCCCCCCCCCNC(C)CC(=O)O.
What is the InChIKey of 3-(undecylamino)butanoic acid?
The InChIKey is FSYGHSJPCNYBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-16-14(2)13-15(17)18/h14,16H,3-13H2,1-2H3,(H,17,18).
What are the key properties of 3-(undecylamino)butanoic acid?
3-(undecylamino)butanoic acid has a molecular weight of 257.42 g/mol, XLogP of 3.97, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(undecylamino)butanoic acid is sourced from PubChem (CID 57087674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).