ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate

C19H37NO4S2 — CID 88602889

IUPACethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
SMILESCCCCCCCSSC[C@H](NC(C)C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H37NO4S2/c1-7-9-10-11-12-13-25-26-14-16(18(22)23-8-2)20-15(3)17(21)24-19(4,5)6/h15-16,20H,7-14H2,1-6H3/t15?,16-/m0/s1
InChIKeyYXSVKVJBHADHNL-LYKKTTPLSA-N
MW407.64 g/mol
LogP4.59
Rot. Bonds14

About ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate

ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate (PubChem CID 88602889) has the molecular formula C19H37NO4S2 and a molecular weight of 407.64 g/mol. Its IUPAC name is ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
PubChem CID88602889
Molecular FormulaC19H37NO4S2
Molecular Weight407.64 g/mol
Exact Mass407.22
IUPAC Nameethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
SMILESCCCCCCCSSC[C@H](NC(C)C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H37NO4S2/c1-7-9-10-11-12-13-25-26-14-16(18(22)23-8-2)20-15(3)17(21)24-19(4,5)6/h15-16,20H,7-14H2,1-6H3/t15?,16-/m0/s1
InChIKeyYXSVKVJBHADHNL-LYKKTTPLSA-N
XLogP4.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate with MolForge

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Related Compounds

ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
CID 88603070
4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride
CID 175988955
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
2-[[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 88669784
(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 56624994
(2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70446947
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid
CID 14649807
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate?
The IUPAC name of ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate (CID 88602889) is ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate?
The canonical SMILES for ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate is CCCCCCCSSC[C@H](NC(C)C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate?
The InChIKey is YXSVKVJBHADHNL-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H37NO4S2/c1-7-9-10-11-12-13-25-26-14-16(18(22)23-8-2)20-15(3)17(21)24-19(4,5)6/h15-16,20H,7-14H2,1-6H3/t15?,16-/m0/s1.
What are the key properties of ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate?
ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate has a molecular weight of 407.64 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate is sourced from PubChem (CID 88602889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).