2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid

C15H17N3O6S — CID 119218140

IUPAC2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid
SMILESNC(=O)c1ccc(SCC(=O)NC2(CC(=O)O)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O6S/c16-14(22)9-2-3-11(10(6-9)18(23)24)25-8-12(19)17-15(4-1-5-15)7-13(20)21/h2-3,6H,1,4-5,7-8H2,(H2,16,22)(H,17,19)(H,20,21)
InChIKeyIEPLWEREGPICCC-UHFFFAOYSA-N
MW367.38 g/mol
LogP1.30
Rot. Bonds8

About 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid

2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid (PubChem CID 119218140) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid
PubChem CID119218140
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid
SMILESNC(=O)c1ccc(SCC(=O)NC2(CC(=O)O)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O6S/c16-14(22)9-2-3-11(10(6-9)18(23)24)25-8-12(19)17-15(4-1-5-15)7-13(20)21/h2-3,6H,1,4-5,7-8H2,(H2,16,22)(H,17,19)(H,20,21)
InChIKeyIEPLWEREGPICCC-UHFFFAOYSA-N
XLogP1.30
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid (CID 119218140) is 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid is NC(=O)c1ccc(SCC(=O)NC2(CC(=O)O)CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid?
The InChIKey is IEPLWEREGPICCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6S/c16-14(22)9-2-3-11(10(6-9)18(23)24)25-8-12(19)17-15(4-1-5-15)7-13(20)21/h2-3,6H,1,4-5,7-8H2,(H2,16,22)(H,17,19)(H,20,21).
What are the key properties of 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid?
2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid has a molecular weight of 367.38 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid is sourced from PubChem (CID 119218140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).