(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H21F2NO4 — CID 172915570

IUPAC(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C20H21F2NO4/c1-20(2,3)27-19(26)23-17(18(24)25)10-12-4-6-13(7-5-12)15-9-8-14(21)11-16(15)22/h4-9,11,17H,10H2,1-3H3,(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyHXZNUTDJNMOAMP-KRWDZBQOSA-N
MW377.39 g/mol
LogP4.15
Rot. Bonds5

About (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 172915570) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID172915570
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C20H21F2NO4/c1-20(2,3)27-19(26)23-17(18(24)25)10-12-4-6-13(7-5-12)15-9-8-14(21)11-16(15)22/h4-9,11,17H,10H2,1-3H3,(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyHXZNUTDJNMOAMP-KRWDZBQOSA-N
XLogP4.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 172915570) is (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is HXZNUTDJNMOAMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-20(2,3)27-19(26)23-17(18(24)25)10-12-4-6-13(7-5-12)15-9-8-14(21)11-16(15)22/h4-9,11,17H,10H2,1-3H3,(H,23,26)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 377.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 172915570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).