(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid

C22H41NO4 — CID 175715553

IUPAC(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-22(26)20(23)19-21(24)25/h9-10,20H,2-8,11-19,23H2,1H3,(H,24,25)/b10-9-/t20-/m0/s1
InChIKeyGSCVADDNGXRWEM-QJRAZLAKSA-N
MW383.57 g/mol
LogP5.37
Rot. Bonds19

About (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid

(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid (PubChem CID 175715553) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
PubChem CID175715553
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-22(26)20(23)19-21(24)25/h9-10,20H,2-8,11-19,23H2,1H3,(H,24,25)/b10-9-/t20-/m0/s1
InChIKeyGSCVADDNGXRWEM-QJRAZLAKSA-N
XLogP5.37
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.37
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'}

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Related Compounds

[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
CID 87815188
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid
CID 173398040
hexyl 2-amino-4-oxopentanoate
CID 87214543
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
heptyl 2-aminopentanoate
CID 61302463
heptyl (2R)-2-aminopentanoate
CID 107565724
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid (CID 175715553) is (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid is CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
The InChIKey is GSCVADDNGXRWEM-QJRAZLAKSA-N. The full InChI is InChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-22(26)20(23)19-21(24)25/h9-10,20H,2-8,11-19,23H2,1H3,(H,24,25)/b10-9-/t20-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid has a molecular weight of 383.57 g/mol, XLogP of 5.37, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 175715553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).