(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid

C22H40N2O4 — CID 171116793

IUPAC(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)24-19(22(27)28)17-18-20(23)25/h8-9,19H,2-7,10-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/b9-8-/t19-/m0/s1
InChIKeyIHGQJBAVGVIDGR-QWUACUGRSA-N
MW396.57 g/mol
LogP4.47
Rot. Bonds19

About (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid (PubChem CID 171116793) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
PubChem CID171116793
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)24-19(22(27)28)17-18-20(23)25/h8-9,19H,2-7,10-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/b9-8-/t19-/m0/s1
InChIKeyIHGQJBAVGVIDGR-QWUACUGRSA-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'}

Analyze (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
CID 175770301
CID 175770301
(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 20832333
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid (CID 171116793) is (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid is CCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is IHGQJBAVGVIDGR-QWUACUGRSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)24-19(22(27)28)17-18-20(23)25/h8-9,19H,2-7,10-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/b9-8-/t19-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic 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)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171116793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).