3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid

C17H24N2O7S2 — CID 166425184

IUPAC3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOc1cc(C(=O)NCC(=O)NCCSSCCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H24N2O7S2/c1-24-12-8-11(9-13(25-2)16(12)26-3)17(23)19-10-14(20)18-5-7-28-27-6-4-15(21)22/h8-9H,4-7,10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyXSLAMPKIEBSUIR-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.41
Rot. Bonds13

About 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166425184) has the molecular formula C17H24N2O7S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166425184
Molecular FormulaC17H24N2O7S2
Molecular Weight432.52 g/mol
Exact Mass432.10
IUPAC Name3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOc1cc(C(=O)NCC(=O)NCCSSCCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H24N2O7S2/c1-24-12-8-11(9-13(25-2)16(12)26-3)17(23)19-10-14(20)18-5-7-28-27-6-4-15(21)22/h8-9H,4-7,10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyXSLAMPKIEBSUIR-UHFFFAOYSA-N
XLogP1.41
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 112991569
3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 27708107
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
N-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55596801
tert-butyl N-[2-oxo-2-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylamino]ethyl]carbamate
CID 108916210
N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 27646735
3,4,5-trimethoxy-N-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 46423426
N-[2-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55723100
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
CID 3593898

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid (CID 166425184) is 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid is COc1cc(C(=O)NCC(=O)NCCSSCCC(=O)O)cc(OC)c1OC.
What is the InChIKey of 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is XSLAMPKIEBSUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S2/c1-24-12-8-11(9-13(25-2)16(12)26-3)17(23)19-10-14(20)18-5-7-28-27-6-4-15(21)22/h8-9H,4-7,10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 432.52 g/mol, XLogP of 1.41, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166425184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).