[1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate

C27H36N2O5S3 — CID 87373424

IUPAC[1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate
SMILESCCC(=O)OC(NC(=O)C(CSSCC(N)CCSC)Cc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C27H36N2O5S3/c1-4-24(30)34-27(26(32)33-2,22-13-9-6-10-14-22)29-25(31)21(17-20-11-7-5-8-12-20)18-36-37-19-23(28)15-16-35-3/h5-14,21,23H,4,15-19,28H2,1-3H3,(H,29,31)
InChIKeyQJVHDDFJDZTNRB-UHFFFAOYSA-N
MW564.80 g/mol
LogP4.40
Rot. Bonds16

About [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate

[1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate (PubChem CID 87373424) has the molecular formula C27H36N2O5S3 and a molecular weight of 564.80 g/mol. Its IUPAC name is [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate.

Molecular Properties

Compound Name[1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate
PubChem CID87373424
Molecular FormulaC27H36N2O5S3
Molecular Weight564.80 g/mol
Exact Mass564.18
IUPAC Name[1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate
SMILESCCC(=O)OC(NC(=O)C(CSSCC(N)CCSC)Cc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C27H36N2O5S3/c1-4-24(30)34-27(26(32)33-2,22-13-9-6-10-14-22)29-25(31)21(17-20-11-7-5-8-12-20)18-36-37-19-23(28)15-16-35-3/h5-14,21,23H,4,15-19,28H2,1-3H3,(H,29,31)
InChIKeyQJVHDDFJDZTNRB-UHFFFAOYSA-N
XLogP4.40
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.80
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate with MolForge

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Related Compounds

[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid
CID 171930429
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10179833
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131712173
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate
CID 154981232
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18742175
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 19998967
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502055
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18251933
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 145456975

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate?
The IUPAC name of [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate (CID 87373424) is [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate.
What is the SMILES notation for [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate?
The canonical SMILES for [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate is CCC(=O)OC(NC(=O)C(CSSCC(N)CCSC)Cc1ccccc1)(C(=O)OC)c1ccccc1.
What is the InChIKey of [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate?
The InChIKey is QJVHDDFJDZTNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S3/c1-4-24(30)34-27(26(32)33-2,22-13-9-6-10-14-22)29-25(31)21(17-20-11-7-5-8-12-20)18-36-37-19-23(28)15-16-35-3/h5-14,21,23H,4,15-19,28H2,1-3H3,(H,29,31).
What are the key properties of [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate?
[1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate has a molecular weight of 564.80 g/mol, XLogP of 4.40, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate is sourced from PubChem (CID 87373424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).