(3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid

C24H31NO3S — CID 10341681

IUPAC(3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid
SMILESCCCCCC/C=C/CC(=O)N[C@H](CSc1ccc2ccccc2c1)CC(=O)O
InChIInChI=1S/C24H31NO3S/c1-2-3-4-5-6-7-8-13-23(26)25-21(17-24(27)28)18-29-22-15-14-19-11-9-10-12-20(19)16-22/h7-12,14-16,21H,2-6,13,17-18H2,1H3,(H,25,26)(H,27,28)/b8-7+/t21-/m0/s1
InChIKeyUCVBUYTVQOAQJO-CQQBXOTJSA-N
MW413.58 g/mol
LogP5.81
Rot. Bonds13

About (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid

(3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid (PubChem CID 10341681) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid
PubChem CID10341681
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name(3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid
SMILESCCCCCC/C=C/CC(=O)N[C@H](CSc1ccc2ccccc2c1)CC(=O)O
InChIInChI=1S/C24H31NO3S/c1-2-3-4-5-6-7-8-13-23(26)25-21(17-24(27)28)18-29-22-15-14-19-11-9-10-12-20(19)16-22/h7-12,14-16,21H,2-6,13,17-18H2,1H3,(H,25,26)(H,27,28)/b8-7+/t21-/m0/s1
InChIKeyUCVBUYTVQOAQJO-CQQBXOTJSA-N
XLogP5.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.81
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 (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid?
The IUPAC name of (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid (CID 10341681) is (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid?
The canonical SMILES for (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid is CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc2ccccc2c1)CC(=O)O.
What is the InChIKey of (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid?
The InChIKey is UCVBUYTVQOAQJO-CQQBXOTJSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-2-3-4-5-6-7-8-13-23(26)25-21(17-24(27)28)18-29-22-15-14-19-11-9-10-12-20(19)16-22/h7-12,14-16,21H,2-6,13,17-18H2,1H3,(H,25,26)(H,27,28)/b8-7+/t21-/m0/s1.
What are the key properties of (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid?
(3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid has a molecular weight of 413.58 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(E)-dec-3-enoyl]amino]-4-naphthalen-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 10341681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).