(2S)-2-(octadecanoylamino)propanoic acid

C21H41NO3 — CID 14210831

IUPAC(2S)-2-(octadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1
InChIKeyUYZIMGIUGBXMOC-IBGZPJMESA-N
MW355.56 g/mol
LogP5.84
Rot. Bonds18

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

(2S)-2-(octadecanoylamino)propanoic acid (PubChem CID 14210831) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is (2S)-2-(octadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(octadecanoylamino)propanoic acid
PubChem CID14210831
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name(2S)-2-(octadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1
InChIKeyUYZIMGIUGBXMOC-IBGZPJMESA-N
XLogP5.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(octadecanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(octadecanoylamino)propanoic acid (CID 14210831) is (2S)-2-(octadecanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(octadecanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(octadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(octadecanoylamino)propanoic acid?
The InChIKey is UYZIMGIUGBXMOC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-(octadecanoylamino)propanoic acid?
(2S)-2-(octadecanoylamino)propanoic acid has a molecular weight of 355.56 g/mol, XLogP of 5.84, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(octadecanoylamino)propanoic acid is sourced from PubChem (CID 14210831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).