(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid

C22H40N2O4 — CID 52922080

IUPAC(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h9-10,19H,2-8,11-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/b10-9-/t19-/m0/s1
InChIKeyMZSJQKKCFOSWBW-VJIACCKLSA-N
MW396.57 g/mol
LogP4.47
Rot. Bonds19

About (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid (PubChem CID 52922080) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid
PubChem CID52922080
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h9-10,19H,2-8,11-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/b10-9-/t19-/m0/s1
InChIKeyMZSJQKKCFOSWBW-VJIACCKLSA-N
XLogP4.47
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.47
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)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid (CID 52922080) is (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is MZSJQKKCFOSWBW-VJIACCKLSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h9-10,19H,2-8,11-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/b10-9-/t19-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 396.57 g/mol, XLogP of 4.47, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 52922080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).