(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid

C26H41NO3S2 — CID 118137966

IUPAC(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCC(/C=C/C(CC)CS)CCC(Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C26H41NO3S2/c1-4-9-21(13-12-20(5-2)19-31)14-15-23(18-22-10-7-6-8-11-22)25(28)27-24(26(29)30)16-17-32-3/h6-8,10-13,20-21,23-24,31H,4-5,9,14-19H2,1-3H3,(H,27,28)(H,29,30)/b13-12+/t20?,21?,23?,24-/m0/s1
InChIKeyQCMBUHKKTVTDDE-RYXATFLYSA-N
MW479.75 g/mol
LogP5.88
Rot. Bonds17

About (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 118137966) has the molecular formula C26H41NO3S2 and a molecular weight of 479.75 g/mol. Its IUPAC name is (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID118137966
Molecular FormulaC26H41NO3S2
Molecular Weight479.75 g/mol
Exact Mass479.25
IUPAC Name(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCC(/C=C/C(CC)CS)CCC(Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C26H41NO3S2/c1-4-9-21(13-12-20(5-2)19-31)14-15-23(18-22-10-7-6-8-11-22)25(28)27-24(26(29)30)16-17-32-3/h6-8,10-13,20-21,23-24,31H,4-5,9,14-19H2,1-3H3,(H,27,28)(H,29,30)/b13-12+/t20?,21?,23?,24-/m0/s1
InChIKeyQCMBUHKKTVTDDE-RYXATFLYSA-N
XLogP5.88
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10390621
(2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid
CID 10085029
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 6914729
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid
CID 151724625
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258746
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18259825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 118137966) is (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid is CCCC(/C=C/C(CC)CS)CCC(Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QCMBUHKKTVTDDE-RYXATFLYSA-N. The full InChI is InChI=1S/C26H41NO3S2/c1-4-9-21(13-12-20(5-2)19-31)14-15-23(18-22-10-7-6-8-11-22)25(28)27-24(26(29)30)16-17-32-3/h6-8,10-13,20-21,23-24,31H,4-5,9,14-19H2,1-3H3,(H,27,28)(H,29,30)/b13-12+/t20?,21?,23?,24-/m0/s1.
What are the key properties of (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 479.75 g/mol, XLogP of 5.88, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 118137966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).