(2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C20H21F2NO5 — CID 134953611

IUPAC(2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1ccc([C@](NC(=O)OC(C)(C)C)(C(=O)O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H21F2NO5/c1-19(2,3)28-18(26)23-20(17(24)25,12-5-7-16(27-4)8-6-12)13-9-14(21)11-15(22)10-13/h5-11H,1-4H3,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKeyDNPWNCSUJGWBET-HXUWFJFHSA-N
MW393.39 g/mol
LogP3.83
Rot. Bonds5

About (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 134953611) has the molecular formula C20H21F2NO5 and a molecular weight of 393.39 g/mol. Its IUPAC name is (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID134953611
Molecular FormulaC20H21F2NO5
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name(2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1ccc([C@](NC(=O)OC(C)(C)C)(C(=O)O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H21F2NO5/c1-19(2,3)28-18(26)23-20(17(24)25,12-5-7-16(27-4)8-6-12)13-9-14(21)11-15(22)10-13/h5-11H,1-4H3,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKeyDNPWNCSUJGWBET-HXUWFJFHSA-N
XLogP3.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 134953611) is (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is COc1ccc([C@](NC(=O)OC(C)(C)C)(C(=O)O)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is DNPWNCSUJGWBET-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21F2NO5/c1-19(2,3)28-18(26)23-20(17(24)25,12-5-7-16(27-4)8-6-12)13-9-14(21)11-15(22)10-13/h5-11H,1-4H3,(H,23,26)(H,24,25)/t20-/m1/s1.
What are the key properties of (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 393.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 134953611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).