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

C24H44NO3- — CID 126843443

IUPAC(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC
InChIInChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b13-12-/t21-,23-/m0/s1
InChIKeyTYWACVZIFBZIQZ-BSFUXZNJSA-M
MW394.62 g/mol
LogP5.30
Rot. Bonds19

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

(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate (PubChem CID 126843443) has the molecular formula C24H44NO3- and a molecular weight of 394.62 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate
PubChem CID126843443
Molecular FormulaC24H44NO3-
Molecular Weight394.62 g/mol
Exact Mass394.33
IUPAC Name(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC
InChIInChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b13-12-/t21-,23-/m0/s1
InChIKeyTYWACVZIFBZIQZ-BSFUXZNJSA-M
XLogP5.30
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
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,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate 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

N-Oleoylglycine
CID 6436908
N-Linoleoyl glycine
CID 6433346
N-oleoyl leucine
CID 52922067
Oleamidopropyl Betaine
CID 6436555
N-oleoyl isoleucine
CID 52922065
1-propanaminium, n-(carboxymethyl)-n,n-dimethyl-3-(((13z)-1-oxo-13-docosen-1-yl)amino)-, inner salt
CID 76962055
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285
(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
CID 135239967
(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
CID 135239984
N-Oleoyl alanine
CID 44423663
N-linolenoylglycine
CID 11515538
Methyl undecenoyl leucinate
CID 56843908

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate?
The IUPAC name of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate (CID 126843443) is (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate?
The InChIKey is TYWACVZIFBZIQZ-BSFUXZNJSA-M. The full InChI is InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b13-12-/t21-,23-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate?
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate has a molecular weight of 394.62 g/mol, XLogP of 5.30, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate is sourced from PubChem (CID 126843443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).