3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid

C23H26N2O6S2 — CID 71498091

IUPAC3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
SMILESCCOC(=O)C(CSSCC(NC(=O)Cc1ccccc1)C(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C23H26N2O6S2/c1-2-31-23(30)19(25-21(27)17-11-7-4-8-12-17)15-33-32-14-18(22(28)29)24-20(26)13-16-9-5-3-6-10-16/h3-12,18-19H,2,13-15H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyMHASSVIEBAINPC-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.54
Rot. Bonds13

About 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid

3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 71498091) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
PubChem CID71498091
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Name3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
SMILESCCOC(=O)C(CSSCC(NC(=O)Cc1ccccc1)C(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C23H26N2O6S2/c1-2-31-23(30)19(25-21(27)17-11-7-4-8-12-17)15-33-32-14-18(22(28)29)24-20(26)13-16-9-5-3-6-10-16/h3-12,18-19H,2,13-15H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyMHASSVIEBAINPC-UHFFFAOYSA-N
XLogP2.54
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid
CID 15850967
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-benzamido-3-(4-ethenylphenyl)propanoate
CID 135022569
ethyl 2-chloro-2-[(2-phenylacetyl)amino]acetate
CID 102039959
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
CID 22837359
[2-(ethylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582560
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid (CID 71498091) is 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid is CCOC(=O)C(CSSCC(NC(=O)Cc1ccccc1)C(=O)O)NC(=O)c1ccccc1.
What is the InChIKey of 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is MHASSVIEBAINPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-2-31-23(30)19(25-21(27)17-11-7-4-8-12-17)15-33-32-14-18(22(28)29)24-20(26)13-16-9-5-3-6-10-16/h3-12,18-19H,2,13-15H2,1H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid?
3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 490.60 g/mol, XLogP of 2.54, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 71498091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).