2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid

C15H20F2N2O4 — CID 103821830

IUPAC2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCNc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C15H20F2N2O4/c1-15(2,3)23-14(22)19-6-4-5-18-12-7-9(13(20)21)10(16)8-11(12)17/h7-8,18H,4-6H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyRUEXDACBJWENRX-UHFFFAOYSA-N
MW330.33 g/mol
LogP2.99
Rot. Bonds6

About 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid

2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid (PubChem CID 103821830) has the molecular formula C15H20F2N2O4 and a molecular weight of 330.33 g/mol. Its IUPAC name is 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
PubChem CID103821830
Molecular FormulaC15H20F2N2O4
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCNc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C15H20F2N2O4/c1-15(2,3)23-14(22)19-6-4-5-18-12-7-9(13(20)21)10(16)8-11(12)17/h7-8,18H,4-6H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyRUEXDACBJWENRX-UHFFFAOYSA-N
XLogP2.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
CID 107632277
tert-butyl N-[3-(2-phenylanilino)propyl]carbamate
CID 113269142
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid (CID 103821830) is 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid is CC(C)(C)OC(=O)NCCCNc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid?
The InChIKey is RUEXDACBJWENRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O4/c1-15(2,3)23-14(22)19-6-4-5-18-12-7-9(13(20)21)10(16)8-11(12)17/h7-8,18H,4-6H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid?
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid has a molecular weight of 330.33 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid is sourced from PubChem (CID 103821830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).