2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid

C33H46FN3O10 — CID 141224515

IUPAC2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(OCCN2CCCC2)cc1.COc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1F
InChIInChI=1S/C19H28N2O5.C14H18FNO5/c1-19(2,3)26-18(24)20-16(17(22)23)14-6-8-15(9-7-14)25-13-12-21-10-4-5-11-21;1-14(2,3)21-13(19)16-11(12(17)18)8-5-6-10(20-4)9(15)7-8/h6-9,16H,4-5,10-13H2,1-3H3,(H,20,24)(H,22,23);5-7,11H,1-4H3,(H,16,19)(H,17,18)
InChIKeyNRHVOKSPDWPQFG-UHFFFAOYSA-N
MW663.74 g/mol
LogP5.30
Rot. Bonds11

About 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid

2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid (PubChem CID 141224515) has the molecular formula C33H46FN3O10 and a molecular weight of 663.74 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid
PubChem CID141224515
Molecular FormulaC33H46FN3O10
Molecular Weight663.74 g/mol
Exact Mass663.32
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(OCCN2CCCC2)cc1.COc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1F
InChIInChI=1S/C19H28N2O5.C14H18FNO5/c1-19(2,3)26-18(24)20-16(17(22)23)14-6-8-15(9-7-14)25-13-12-21-10-4-5-11-21;1-14(2,3)21-13(19)16-11(12(17)18)8-5-6-10(20-4)9(15)7-8/h6-9,16H,4-5,10-13H2,1-3H3,(H,20,24)(H,22,23);5-7,11H,1-4H3,(H,16,19)(H,17,18)
InChIKeyNRHVOKSPDWPQFG-UHFFFAOYSA-N
XLogP5.30
TPSA172.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid with MolForge

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 141224510
(2R)-2-[4-[2-(azetidin-1-yl)-2-oxoethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68620602
2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 82092193
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 170458985
tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate
CID 102794740
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid
CID 68619436
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid
CID 65096305
1-[2-[4-(4-fluoro-3-methoxyphenyl)phenoxy]ethyl]pyrrolidine
CID 70094877

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid (CID 141224515) is 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(OCCN2CCCC2)cc1.COc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid?
The InChIKey is NRHVOKSPDWPQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5.C14H18FNO5/c1-19(2,3)26-18(24)20-16(17(22)23)14-6-8-15(9-7-14)25-13-12-21-10-4-5-11-21;1-14(2,3)21-13(19)16-11(12(17)18)8-5-6-10(20-4)9(15)7-8/h6-9,16H,4-5,10-13H2,1-3H3,(H,20,24)(H,22,23);5-7,11H,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid?
2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid has a molecular weight of 663.74 g/mol, XLogP of 5.30, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid is sourced from PubChem (CID 141224515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).