5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid

C14H20FN3O4 — CID 104932905

IUPAC5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
SMILESCC(C)(C)OC(=O)NCCNc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C14H20FN3O4/c1-14(2,3)22-13(21)18-5-4-17-11-7-9(15)8(12(19)20)6-10(11)16/h6-7,17H,4-5,16H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyYLPNEAIPBAVCGG-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.04
Rot. Bonds5

About 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid

5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid (PubChem CID 104932905) has the molecular formula C14H20FN3O4 and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
PubChem CID104932905
Molecular FormulaC14H20FN3O4
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
SMILESCC(C)(C)OC(=O)NCCNc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C14H20FN3O4/c1-14(2,3)22-13(21)18-5-4-17-11-7-9(15)8(12(19)20)6-10(11)16/h6-7,17H,4-5,16H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyYLPNEAIPBAVCGG-UHFFFAOYSA-N
XLogP2.04
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
CID 103821830
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
CID 59345536
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
CID 113487222
2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
CID 171885506
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
CID 114518113
tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate
CID 104932750

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid (CID 104932905) is 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid is CC(C)(C)OC(=O)NCCNc1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid?
The InChIKey is YLPNEAIPBAVCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O4/c1-14(2,3)22-13(21)18-5-4-17-11-7-9(15)8(12(19)20)6-10(11)16/h6-7,17H,4-5,16H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid?
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid has a molecular weight of 313.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid is sourced from PubChem (CID 104932905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).