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

C24H45NO3 — CID 135239984

IUPAC(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C24H45NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(26)25-22(24(27)28)20-6-4-2/h12-13,22H,3-11,14-21H2,1-2H3,(H,25,26)(H,27,28)/b13-12-/t22-/m0/s1
InChIKeyRQKPLVZSYMJXRA-MLUDITRGSA-N
MW395.63 g/mol
LogP6.78
Rot. Bonds20

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

(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid (PubChem CID 135239984) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is (2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
PubChem CID135239984
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Name(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C24H45NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(26)25-22(24(27)28)20-6-4-2/h12-13,22H,3-11,14-21H2,1-2H3,(H,25,26)(H,27,28)/b13-12-/t22-/m0/s1
InChIKeyRQKPLVZSYMJXRA-MLUDITRGSA-N
XLogP6.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.78
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)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid (CID 135239984) is (2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?
The InChIKey is RQKPLVZSYMJXRA-MLUDITRGSA-N. The full InChI is InChI=1S/C24H45NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(26)25-22(24(27)28)20-6-4-2/h12-13,22H,3-11,14-21H2,1-2H3,(H,25,26)(H,27,28)/b13-12-/t22-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?
(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid has a molecular weight of 395.63 g/mol, XLogP of 6.78, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid is sourced from PubChem (CID 135239984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).