(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid

C20H21F2NO4 — CID 151542424

IUPAC(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid
SMILESCC(C)(C)OC(=O)N(c1ccc(F)cc1)[C@](C)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H21F2NO4/c1-19(2,3)27-18(26)23(16-11-9-15(22)10-12-16)20(4,17(24)25)13-5-7-14(21)8-6-13/h5-12H,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyPYTGTXAUCRCNBV-FQEVSTJZSA-N
MW377.39 g/mol
LogP4.71
Rot. Bonds4

About (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid

(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid (PubChem CID 151542424) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid
PubChem CID151542424
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid
SMILESCC(C)(C)OC(=O)N(c1ccc(F)cc1)[C@](C)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H21F2NO4/c1-19(2,3)27-18(26)23(16-11-9-15(22)10-12-16)20(4,17(24)25)13-5-7-14(21)8-6-13/h5-12H,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyPYTGTXAUCRCNBV-FQEVSTJZSA-N
XLogP4.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

2-(diethylamino)-2-(4-fluorophenyl)propanoic acid
CID 43803570
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
2-[ethyl(methyl)amino]-2-(4-fluorophenyl)propanoic acid
CID 82238470
2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid
CID 114994570
tert-butyl N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 162689282
tert-butyl N-(4-fluorophenyl)-N-(1-oxopropan-2-yl)carbamate
CID 87606141
2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 113235750
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689460
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-fluoro-N-(4-hydroxyphenyl)carbamate
CID 87378206
2,2,2-tris(4-fluorophenyl)acetic acid
CID 91545050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid (CID 151542424) is (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid is CC(C)(C)OC(=O)N(c1ccc(F)cc1)[C@](C)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid?
The InChIKey is PYTGTXAUCRCNBV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-19(2,3)27-18(26)23(16-11-9-15(22)10-12-16)20(4,17(24)25)13-5-7-14(21)8-6-13/h5-12H,1-4H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid?
(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid has a molecular weight of 377.39 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 151542424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).