(2S)-2-(octadecylamino)propanoic acid

C21H43NO2 — CID 54367434

IUPAC(2S)-2-(octadecylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCN[C@@H](C)C(=O)O
InChIInChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21(23)24/h20,22H,3-19H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyUQTBADOQMIRHSO-FQEVSTJZSA-N
MW341.58 g/mol
LogP6.31
Rot. Bonds19

About (2S)-2-(octadecylamino)propanoic acid

(2S)-2-(octadecylamino)propanoic acid (PubChem CID 54367434) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is (2S)-2-(octadecylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(octadecylamino)propanoic acid
PubChem CID54367434
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name(2S)-2-(octadecylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCN[C@@H](C)C(=O)O
InChIInChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21(23)24/h20,22H,3-19H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyUQTBADOQMIRHSO-FQEVSTJZSA-N
XLogP6.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 56.31
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

2-(hexadecylamino)propanoic acid
CID 15919803
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 (2S)-2-(octadecylamino)propanoic acid?
The IUPAC name of (2S)-2-(octadecylamino)propanoic acid (CID 54367434) is (2S)-2-(octadecylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(octadecylamino)propanoic acid?
The canonical SMILES for (2S)-2-(octadecylamino)propanoic acid is CCCCCCCCCCCCCCCCCCN[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(octadecylamino)propanoic acid?
The InChIKey is UQTBADOQMIRHSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21(23)24/h20,22H,3-19H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (2S)-2-(octadecylamino)propanoic acid?
(2S)-2-(octadecylamino)propanoic acid has a molecular weight of 341.58 g/mol, XLogP of 6.31, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(octadecylamino)propanoic acid is sourced from PubChem (CID 54367434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).