(3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid

C20H29NO3S — CID 10361372

IUPAC(3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid
SMILESCCCCCC/C=C/CC(=O)N[C@H](CSc1ccccc1)CC(=O)O
InChIInChI=1S/C20H29NO3S/c1-2-3-4-5-6-7-11-14-19(22)21-17(15-20(23)24)16-25-18-12-9-8-10-13-18/h7-13,17H,2-6,14-16H2,1H3,(H,21,22)(H,23,24)/b11-7+/t17-/m0/s1
InChIKeyCBZCAUILHUNILM-ZBZNSMLMSA-N
MW363.52 g/mol
LogP4.65
Rot. Bonds13

About (3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid

(3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid (PubChem CID 10361372) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is (3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid
PubChem CID10361372
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name(3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid
SMILESCCCCCC/C=C/CC(=O)N[C@H](CSc1ccccc1)CC(=O)O
InChIInChI=1S/C20H29NO3S/c1-2-3-4-5-6-7-11-14-19(22)21-17(15-20(23)24)16-25-18-12-9-8-10-13-18/h7-13,17H,2-6,14-16H2,1H3,(H,21,22)(H,23,24)/b11-7+/t17-/m0/s1
InChIKeyCBZCAUILHUNILM-ZBZNSMLMSA-N
XLogP4.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.65
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-phenylsulfanylbutanoic acid?
The IUPAC name of (3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid (CID 10361372) is (3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid?
The canonical SMILES for (3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid is CCCCCC/C=C/CC(=O)N[C@H](CSc1ccccc1)CC(=O)O.
What is the InChIKey of (3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid?
The InChIKey is CBZCAUILHUNILM-ZBZNSMLMSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-2-3-4-5-6-7-11-14-19(22)21-17(15-20(23)24)16-25-18-12-9-8-10-13-18/h7-13,17H,2-6,14-16H2,1H3,(H,21,22)(H,23,24)/b11-7+/t17-/m0/s1.
What are the key properties of (3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid?
(3S)-3-[[(E)-dec-3-enoyl]amino]-4-phenylsulfanylbutanoic acid has a molecular weight of 363.52 g/mol, XLogP of 4.65, 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-phenylsulfanylbutanoic acid is sourced from PubChem (CID 10361372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).