(2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate

C24H44NO3- — CID 122391302

IUPAC(2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1
InChIKeyUMOAAMQGRRCHPA-GJCOWUBNSA-M
MW394.62 g/mol
LogP5.30
Rot. Bonds19

About (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate

(2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate (PubChem CID 122391302) has the molecular formula C24H44NO3- and a molecular weight of 394.62 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate
PubChem CID122391302
Molecular FormulaC24H44NO3-
Molecular Weight394.62 g/mol
Exact Mass394.33
IUPAC Name(2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1
InChIKeyUMOAAMQGRRCHPA-GJCOWUBNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate?
The IUPAC name of (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate (CID 122391302) is (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate.
What is the SMILES notation for (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate?
The canonical SMILES for (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-].
What is the InChIKey of (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate?
The InChIKey is UMOAAMQGRRCHPA-GJCOWUBNSA-M. The full InChI is InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate?
(2S)-4-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)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate is sourced from PubChem (CID 122391302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).