(2S)-2-(hexadecanoylamino)propanoic acid

C19H37NO3 — CID 14961184

IUPAC(2S)-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyNRBFOSKZAWRBJI-KRWDZBQOSA-N
MW327.51 g/mol
LogP5.06
Rot. Bonds16

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

(2S)-2-(hexadecanoylamino)propanoic acid (PubChem CID 14961184) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is (2S)-2-(hexadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexadecanoylamino)propanoic acid
PubChem CID14961184
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Name(2S)-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyNRBFOSKZAWRBJI-KRWDZBQOSA-N
XLogP5.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.06
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-(hexadecanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(hexadecanoylamino)propanoic acid (CID 14961184) is (2S)-2-(hexadecanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(hexadecanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(hexadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(hexadecanoylamino)propanoic acid?
The InChIKey is NRBFOSKZAWRBJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(hexadecanoylamino)propanoic acid?
(2S)-2-(hexadecanoylamino)propanoic acid has a molecular weight of 327.51 g/mol, XLogP of 5.06, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexadecanoylamino)propanoic acid is sourced from PubChem (CID 14961184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).