benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate

C22H26NO4S2+ — CID 90844725

IUPACbenzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
SMILES[CH2+]C(CSSCC(NC)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26NO4S2/c1-17(21(24)26-13-18-9-5-3-6-10-18)15-28-29-16-20(23-2)22(25)27-14-19-11-7-4-8-12-19/h3-12,17,20,23H,1,13-16H2,2H3/q+1
InChIKeyKJXIZVNYJNGYNK-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.89
Rot. Bonds12

About benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate

benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate (PubChem CID 90844725) has the molecular formula C22H26NO4S2+ and a molecular weight of 432.59 g/mol. Its IUPAC name is benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
PubChem CID90844725
Molecular FormulaC22H26NO4S2+
Molecular Weight432.59 g/mol
Exact Mass432.13
IUPAC Namebenzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
SMILES[CH2+]C(CSSCC(NC)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26NO4S2/c1-17(21(24)26-13-18-9-5-3-6-10-18)15-28-29-16-20(23-2)22(25)27-14-19-11-7-4-8-12-19/h3-12,17,20,23H,1,13-16H2,2H3/q+1
InChIKeyKJXIZVNYJNGYNK-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301
(1-oxo-1-phenylmethoxypropan-2-yl) 3-cyclopropyl-2-(methylamino)propanoate
CID 130176818
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate?
The IUPAC name of benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate (CID 90844725) is benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate.
What is the SMILES notation for benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate?
The canonical SMILES for benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate is [CH2+]C(CSSCC(NC)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate?
The InChIKey is KJXIZVNYJNGYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO4S2/c1-17(21(24)26-13-18-9-5-3-6-10-18)15-28-29-16-20(23-2)22(25)27-14-19-11-7-4-8-12-19/h3-12,17,20,23H,1,13-16H2,2H3/q+1.
What are the key properties of benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate?
benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate has a molecular weight of 432.59 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-[[2-(methylamino)-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate is sourced from PubChem (CID 90844725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).