(2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid

C22H41NO4 — CID 169210958

IUPAC(2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C22H41NO4/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/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b11-10-/t19-,21-/m0/s1
InChIKeyNEMXEZCVUJCXDQ-AKFUDEIGSA-N
MW383.57 g/mol
LogP4.97
Rot. Bonds18

About (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid

(2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid (PubChem CID 169210958) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
PubChem CID169210958
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name(2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C22H41NO4/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/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b11-10-/t19-,21-/m0/s1
InChIKeyNEMXEZCVUJCXDQ-AKFUDEIGSA-N
XLogP4.97
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.57
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid (CID 169210958) is (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)[C@H](C)O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The InChIKey is NEMXEZCVUJCXDQ-AKFUDEIGSA-N. The full InChI is InChI=1S/C22H41NO4/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/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b11-10-/t19-,21-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
(2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid has a molecular weight of 383.57 g/mol, XLogP of 4.97, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid is sourced from PubChem (CID 169210958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).