methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate

C23H43NO4 — CID 169210967

IUPACmethyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)OC)[C@H](C)O
InChIInChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)24-22(20(2)25)23(27)28-3/h11-12,20,22,25H,4-10,13-19H2,1-3H3,(H,24,26)/b12-11-/t20-,22-/m0/s1
InChIKeyCXGXTZXRAYPIBF-LAXMDVRKSA-N
MW397.60 g/mol
LogP5.06
Rot. Bonds18

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

methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate (PubChem CID 169210967) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
PubChem CID169210967
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)OC)[C@H](C)O
InChIInChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)24-22(20(2)25)23(27)28-3/h11-12,20,22,25H,4-10,13-19H2,1-3H3,(H,24,26)/b12-11-/t20-,22-/m0/s1
InChIKeyCXGXTZXRAYPIBF-LAXMDVRKSA-N
XLogP5.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate with MolForge

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Related Compounds

3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
CID 142402364

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate (CID 169210967) is methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)OC)[C@H](C)O.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate?
The InChIKey is CXGXTZXRAYPIBF-LAXMDVRKSA-N. The full InChI is InChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)24-22(20(2)25)23(27)28-3/h11-12,20,22,25H,4-10,13-19H2,1-3H3,(H,24,26)/b12-11-/t20-,22-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate?
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate has a molecular weight of 397.60 g/mol, XLogP of 5.06, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate is sourced from PubChem (CID 169210967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).