benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate

C25H34N2O3S2 — CID 3036508

IUPACbenzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
SMILESCC(C)CC(N)CSSCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C25H34N2O3S2/c1-19(2)13-23(26)18-32-31-17-22(14-20-9-5-3-6-10-20)25(29)27-15-24(28)30-16-21-11-7-4-8-12-21/h3-12,19,22-23H,13-18,26H2,1-2H3,(H,27,29)
InChIKeyAOAAKTIWWOEKKS-UHFFFAOYSA-N
MW474.69 g/mol
LogP4.46
Rot. Bonds14

About benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate

benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate (PubChem CID 3036508) has the molecular formula C25H34N2O3S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
PubChem CID3036508
Molecular FormulaC25H34N2O3S2
Molecular Weight474.69 g/mol
Exact Mass474.20
IUPAC Namebenzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
SMILESCC(C)CC(N)CSSCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C25H34N2O3S2/c1-19(2)13-23(26)18-32-31-17-22(14-20-9-5-3-6-10-20)25(29)27-15-24(28)30-16-21-11-7-4-8-12-21/h3-12,19,22-23H,13-18,26H2,1-2H3,(H,27,29)
InChIKeyAOAAKTIWWOEKKS-UHFFFAOYSA-N
XLogP4.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate
CID 169437128
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CID 169446407
[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid
CID 171930429
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
CID 15461800
1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate
CID 154981232
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801
benzyl 2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 159493604
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-benzamidoacetate;ethane
CID 142836612

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate (CID 3036508) is benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate is CC(C)CC(N)CSSCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate?
The InChIKey is AOAAKTIWWOEKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S2/c1-19(2)13-23(26)18-32-31-17-22(14-20-9-5-3-6-10-20)25(29)27-15-24(28)30-16-21-11-7-4-8-12-21/h3-12,19,22-23H,13-18,26H2,1-2H3,(H,27,29).
What are the key properties of benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate?
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate has a molecular weight of 474.69 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 3036508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).