(2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H21ClFNO4 — CID 57354270

IUPAC(2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C20H21ClFNO4/c1-20(2,3)27-19(26)23-17(18(24)25)10-12-4-6-13(7-5-12)14-8-9-16(22)15(21)11-14/h4-9,11,17H,10H2,1-3H3,(H,23,26)(H,24,25)/t17-/m1/s1
InChIKeyFWHQLGVSMQLDTO-QGZVFWFLSA-N
MW393.84 g/mol
LogP4.67
Rot. Bonds5

About (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 57354270) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID57354270
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name(2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C20H21ClFNO4/c1-20(2,3)27-19(26)23-17(18(24)25)10-12-4-6-13(7-5-12)14-8-9-16(22)15(21)11-14/h4-9,11,17H,10H2,1-3H3,(H,23,26)(H,24,25)/t17-/m1/s1
InChIKeyFWHQLGVSMQLDTO-QGZVFWFLSA-N
XLogP4.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 57354270) is (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FWHQLGVSMQLDTO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c1-20(2,3)27-19(26)23-17(18(24)25)10-12-4-6-13(7-5-12)14-8-9-16(22)15(21)11-14/h4-9,11,17H,10H2,1-3H3,(H,23,26)(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 393.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 57354270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).