2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid

C25H25FN2O4 — CID 11729801

IUPAC2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid
SMILESCC(C)Nc1ccc(-c2cccc(NC(=O)OCc3ccccc3)c2)c(CC(=O)O)c1F
InChIInChI=1S/C25H25FN2O4/c1-16(2)27-22-12-11-20(21(24(22)26)14-23(29)30)18-9-6-10-19(13-18)28-25(31)32-15-17-7-4-3-5-8-17/h3-13,16,27H,14-15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyPZPZCXKKTOSCCN-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.69
Rot. Bonds8

About 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid

2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid (PubChem CID 11729801) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid
PubChem CID11729801
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid
SMILESCC(C)Nc1ccc(-c2cccc(NC(=O)OCc3ccccc3)c2)c(CC(=O)O)c1F
InChIInChI=1S/C25H25FN2O4/c1-16(2)27-22-12-11-20(21(24(22)26)14-23(29)30)18-9-6-10-19(13-18)28-25(31)32-15-17-7-4-3-5-8-17/h3-13,16,27H,14-15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyPZPZCXKKTOSCCN-UHFFFAOYSA-N
XLogP5.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate
CID 11729234
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740
2-[2-fluoro-6-(propan-2-ylamino)phenyl]acetic acid
CID 82284132
benzyl N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 110643709
benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate
CID 101435911
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
CID 163199251
benzyl N-[3-amino-5-(3-aminophenyl)phenyl]carbamate
CID 68788391
[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 139269826
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid (CID 11729801) is 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid is CC(C)Nc1ccc(-c2cccc(NC(=O)OCc3ccccc3)c2)c(CC(=O)O)c1F.
What is the InChIKey of 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid?
The InChIKey is PZPZCXKKTOSCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-16(2)27-22-12-11-20(21(24(22)26)14-23(29)30)18-9-6-10-19(13-18)28-25(31)32-15-17-7-4-3-5-8-17/h3-13,16,27H,14-15H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid?
2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid has a molecular weight of 436.48 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid is sourced from PubChem (CID 11729801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).