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

C24H45NO3 — CID 52922065

IUPAC(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
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)/b13-12-/t21-,23-/m0/s1
InChIKeyTYWACVZIFBZIQZ-BSFUXZNJSA-N
MW395.63 g/mol
LogP6.64
Rot. Bonds19

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

(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid (PubChem CID 52922065) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
PubChem CID52922065
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Name(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
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)/b13-12-/t21-,23-/m0/s1
InChIKeyTYWACVZIFBZIQZ-BSFUXZNJSA-N
XLogP6.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid (CID 52922065) is (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid 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]pentanoic acid?
The InChIKey is TYWACVZIFBZIQZ-BSFUXZNJSA-N. 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)/b13-12-/t21-,23-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid has a molecular weight of 395.63 g/mol, XLogP of 6.64, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid is sourced from PubChem (CID 52922065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).