(2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid

C22H43NO3 — CID 14993927

IUPAC(2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C22H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(22(25)26)19(3)5-2/h19,21H,4-18H2,1-3H3,(H,23,24)(H,25,26)/t19-,21-/m0/s1
InChIKeyNGYZAEAXQQNUBZ-FPOVZHCZSA-N
MW369.59 g/mol
LogP6.08
Rot. Bonds18

About (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid

(2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid (PubChem CID 14993927) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid
PubChem CID14993927
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name(2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C22H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(22(25)26)19(3)5-2/h19,21H,4-18H2,1-3H3,(H,23,24)(H,25,26)/t19-,21-/m0/s1
InChIKeyNGYZAEAXQQNUBZ-FPOVZHCZSA-N
XLogP6.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid (CID 14993927) is (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid?
The InChIKey is NGYZAEAXQQNUBZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(22(25)26)19(3)5-2/h19,21H,4-18H2,1-3H3,(H,23,24)(H,25,26)/t19-,21-/m0/s1.
What are the key properties of (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid has a molecular weight of 369.59 g/mol, XLogP of 6.08, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 14993927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).