2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid

C19H26N2O8S2 — CID 174390217

IUPAC2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCCN(CC(SC)(C(=O)O)C(=O)O)S(=O)O)cc1
InChIInChI=1S/C19H26N2O8S2/c1-3-5-15(20)13-7-9-14(10-8-13)29-16(22)6-4-11-21(31(27)28)12-19(30-2,17(23)24)18(25)26/h7-10,20H,3-6,11-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/b20-15+
InChIKeyBDCRDTXTXBFTHQ-HMMYKYKNSA-N
MW474.56 g/mol
LogP2.25
Rot. Bonds14

About 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid

2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid (PubChem CID 174390217) has the molecular formula C19H26N2O8S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid.

Molecular Properties

Compound Name2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid
PubChem CID174390217
Molecular FormulaC19H26N2O8S2
Molecular Weight474.56 g/mol
Exact Mass474.11
IUPAC Name2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCCN(CC(SC)(C(=O)O)C(=O)O)S(=O)O)cc1
InChIInChI=1S/C19H26N2O8S2/c1-3-5-15(20)13-7-9-14(10-8-13)29-16(22)6-4-11-21(31(27)28)12-19(30-2,17(23)24)18(25)26/h7-10,20H,3-6,11-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/b20-15+
InChIKeyBDCRDTXTXBFTHQ-HMMYKYKNSA-N
XLogP2.25
TPSA165.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate
CID 174377362
4-pentanoyloxybenzoic acid
CID 22756882
(4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate
CID 174435960
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid
CID 174377854
(4-acetylphenyl) hexanoate
CID 12627444
(4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate
CID 174377371
phenyl butanoate
CID 20354
(4-methylsulfanylphenyl) nonanoate
CID 130419793
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid?
The IUPAC name of 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid (CID 174390217) is 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid.
What is the SMILES notation for 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid?
The canonical SMILES for 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid is [H]/N=C(\CCC)c1ccc(OC(=O)CCCN(CC(SC)(C(=O)O)C(=O)O)S(=O)O)cc1.
What is the InChIKey of 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid?
The InChIKey is BDCRDTXTXBFTHQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H26N2O8S2/c1-3-5-15(20)13-7-9-14(10-8-13)29-16(22)6-4-11-21(31(27)28)12-19(30-2,17(23)24)18(25)26/h7-10,20H,3-6,11-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/b20-15+.
What are the key properties of 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid?
2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid has a molecular weight of 474.56 g/mol, XLogP of 2.25, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid is sourced from PubChem (CID 174390217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).