(2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid

C23H43NO3S — CID 6437024

IUPAC(2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)/b11-10-/t21-/m0/s1
InChIKeyATFITIQQSWCPIQ-XPTLAUCJSA-N
MW413.67 g/mol
LogP6.35
Rot. Bonds20

About (2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid (PubChem CID 6437024) has the molecular formula C23H43NO3S and a molecular weight of 413.67 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
PubChem CID6437024
Molecular FormulaC23H43NO3S
Molecular Weight413.67 g/mol
Exact Mass413.30
IUPAC Name(2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)/b11-10-/t21-/m0/s1
InChIKeyATFITIQQSWCPIQ-XPTLAUCJSA-N
XLogP6.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.67
LogP ≤ 56.35
H-Bond Donors ≤ 52
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-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid (CID 6437024) is (2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The InChIKey is ATFITIQQSWCPIQ-XPTLAUCJSA-N. The full InChI is InChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)/b11-10-/t21-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid has a molecular weight of 413.67 g/mol, XLogP of 6.35, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid is sourced from PubChem (CID 6437024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).