2-(hexadecylamino)propanoic acid

C19H39NO2 — CID 15919803

IUPAC2-(hexadecylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCNC(C)C(=O)O
InChIInChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19(21)22/h18,20H,3-17H2,1-2H3,(H,21,22)
InChIKeyNDHKAEBPGBKCIO-UHFFFAOYSA-N
MW313.53 g/mol
LogP5.53
Rot. Bonds17

About 2-(hexadecylamino)propanoic acid

2-(hexadecylamino)propanoic acid (PubChem CID 15919803) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 2-(hexadecylamino)propanoic acid.

Molecular Properties

Compound Name2-(hexadecylamino)propanoic acid
PubChem CID15919803
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name2-(hexadecylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCNC(C)C(=O)O
InChIInChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19(21)22/h18,20H,3-17H2,1-2H3,(H,21,22)
InChIKeyNDHKAEBPGBKCIO-UHFFFAOYSA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.53
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-(octadecylamino)propanoic acid
CID 54367434
CID 162321120
CID 162321120
2-(pentylamino)propanoic acid
CID 43467235
2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
tris(2-aminoethanol);2-(dodecylamino)propanoic acid
CID 173055102
sodium;hydride;methane;2-(pentylamino)propanoic acid
CID 174916781
ethyl 2-(hexylamino)propanoate
CID 13388952
ethyl 2-(heptylamino)propanoate
CID 61498650
methyl 2-(octylamino)propanoate
CID 60780709
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
methyl 2-(tetradecylamino)propanoate
CID 174995791
(2S)-2-(4-aminobutylamino)propanoic acid
CID 45082347

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylamino)propanoic acid?
The IUPAC name of 2-(hexadecylamino)propanoic acid (CID 15919803) is 2-(hexadecylamino)propanoic acid.
What is the SMILES notation for 2-(hexadecylamino)propanoic acid?
The canonical SMILES for 2-(hexadecylamino)propanoic acid is CCCCCCCCCCCCCCCCNC(C)C(=O)O.
What is the InChIKey of 2-(hexadecylamino)propanoic acid?
The InChIKey is NDHKAEBPGBKCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19(21)22/h18,20H,3-17H2,1-2H3,(H,21,22).
What are the key properties of 2-(hexadecylamino)propanoic acid?
2-(hexadecylamino)propanoic acid has a molecular weight of 313.53 g/mol, XLogP of 5.53, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylamino)propanoic acid is sourced from PubChem (CID 15919803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).