(2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid

C22H43NO4 — CID 54230692

IUPAC(2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h19,21,24H,3-18H2,1-2H3,(H,23,25)(H,26,27)/t19-,21+/m1/s1
InChIKeyQJAXZXKQCLMPNQ-CTNGQTDRSA-N
MW385.59 g/mol
LogP5.20
Rot. Bonds19

About (2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid (PubChem CID 54230692) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid
PubChem CID54230692
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name(2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h19,21,24H,3-18H2,1-2H3,(H,23,25)(H,26,27)/t19-,21+/m1/s1
InChIKeyQJAXZXKQCLMPNQ-CTNGQTDRSA-N
XLogP5.20
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid (CID 54230692) is (2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid?
The InChIKey is QJAXZXKQCLMPNQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h19,21,24H,3-18H2,1-2H3,(H,23,25)(H,26,27)/t19-,21+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid has a molecular weight of 385.59 g/mol, XLogP of 5.20, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(octadecanoylamino)butanoic acid is sourced from PubChem (CID 54230692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).