2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid

C20H22N2O6S — CID 66558232

IUPAC2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid
SMILESCCc1cc([N+](=O)[O-])c(C(C)COC(=O)NCC(=O)O)cc1Sc1ccccc1
InChIInChI=1S/C20H22N2O6S/c1-3-14-9-17(22(26)27)16(10-18(14)29-15-7-5-4-6-8-15)13(2)12-28-20(25)21-11-19(23)24/h4-10,13H,3,11-12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyHNGMOWRIEZTGCG-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.22
Rot. Bonds9

About 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid

2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid (PubChem CID 66558232) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid
PubChem CID66558232
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid
SMILESCCc1cc([N+](=O)[O-])c(C(C)COC(=O)NCC(=O)O)cc1Sc1ccccc1
InChIInChI=1S/C20H22N2O6S/c1-3-14-9-17(22(26)27)16(10-18(14)29-15-7-5-4-6-8-15)13(2)12-28-20(25)21-11-19(23)24/h4-10,13H,3,11-12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyHNGMOWRIEZTGCG-UHFFFAOYSA-N
XLogP4.22
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid?
The IUPAC name of 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid (CID 66558232) is 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid is CCc1cc([N+](=O)[O-])c(C(C)COC(=O)NCC(=O)O)cc1Sc1ccccc1.
What is the InChIKey of 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid?
The InChIKey is HNGMOWRIEZTGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-3-14-9-17(22(26)27)16(10-18(14)29-15-7-5-4-6-8-15)13(2)12-28-20(25)21-11-19(23)24/h4-10,13H,3,11-12H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid?
2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid has a molecular weight of 418.47 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid is sourced from PubChem (CID 66558232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).