2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid

C21H32N2O6S — CID 178048722

IUPAC2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid
SMILESCC(C)C(=O)CCOCCNc1cc(C(=O)NCCS(=O)O)cc(C(=O)C(C)C)c1
InChIInChI=1S/C21H32N2O6S/c1-14(2)19(24)5-8-29-9-6-22-18-12-16(20(25)15(3)4)11-17(13-18)21(26)23-7-10-30(27)28/h11-15,22H,5-10H2,1-4H3,(H,23,26)(H,27,28)
InChIKeyRCPIOOQVINPWKV-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.52
Rot. Bonds14

About 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid

2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid (PubChem CID 178048722) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid
PubChem CID178048722
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Name2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid
SMILESCC(C)C(=O)CCOCCNc1cc(C(=O)NCCS(=O)O)cc(C(=O)C(C)C)c1
InChIInChI=1S/C21H32N2O6S/c1-14(2)19(24)5-8-29-9-6-22-18-12-16(20(25)15(3)4)11-17(13-18)21(26)23-7-10-30(27)28/h11-15,22H,5-10H2,1-4H3,(H,23,26)(H,27,28)
InChIKeyRCPIOOQVINPWKV-UHFFFAOYSA-N
XLogP2.52
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[[3-[(7-methyl-6-oxooctyl)amino]-5-(2-methylpropanoyl)benzoyl]amino]acetic acid
CID 178048670
2-[[3-acetyl-5-[(4-methyl-3-oxopentyl)amino]benzoyl]amino]acetic acid
CID 178048157
tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
CID 57103307
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 169024379
3-[3-[2-(4-methyl-3-oxohexoxy)ethylamino]-3-oxopropoxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 138721605
1-[3-(ethylamino)-5-(propan-2-ylamino)phenyl]-2-methylpropan-1-one
CID 146976861
1-[3-acetyl-5-(ethylamino)phenyl]-2-methylpropan-1-one;ethane
CID 142455262
1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine
CID 161220157
2-methylpropyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 134572737
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-methylsulfanylacetamide
CID 121480756
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen
CID 171557195

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid?
The IUPAC name of 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid (CID 178048722) is 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid.
What is the SMILES notation for 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid?
The canonical SMILES for 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid is CC(C)C(=O)CCOCCNc1cc(C(=O)NCCS(=O)O)cc(C(=O)C(C)C)c1.
What is the InChIKey of 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid?
The InChIKey is RCPIOOQVINPWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-14(2)19(24)5-8-29-9-6-22-18-12-16(20(25)15(3)4)11-17(13-18)21(26)23-7-10-30(27)28/h11-15,22H,5-10H2,1-4H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid?
2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid has a molecular weight of 440.56 g/mol, XLogP of 2.52, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-methyl-3-oxopentoxy)ethylamino]-5-(2-methylpropanoyl)benzoyl]amino]ethanesulfinic acid is sourced from PubChem (CID 178048722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).