2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid

C28H37FN2O9S — CID 141224510

IUPAC2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1F.CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C14H18FNO5.C14H19NO4S/c1-14(2,3)21-13(19)16-11(12(17)18)8-5-6-10(20-4)9(15)7-8;1-14(2,3)19-13(18)15-11(12(16)17)9-5-7-10(20-4)8-6-9/h5-7,11H,1-4H3,(H,16,19)(H,17,18);5-8,11H,1-4H3,(H,15,18)(H,16,17)
InChIKeyROLYETHJWJSZNL-UHFFFAOYSA-N
MW596.67 g/mol
LogP5.54
Rot. Bonds8

About 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid

2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 141224510) has the molecular formula C28H37FN2O9S and a molecular weight of 596.67 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-methylsulfanylphenyl)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-methylsulfanylphenyl)acetic acid
PubChem CID141224510
Molecular FormulaC28H37FN2O9S
Molecular Weight596.67 g/mol
Exact Mass596.22
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1F.CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C14H18FNO5.C14H19NO4S/c1-14(2,3)21-13(19)16-11(12(17)18)8-5-6-10(20-4)9(15)7-8;1-14(2,3)19-13(18)15-11(12(16)17)9-5-7-10(20-4)8-6-9/h5-7,11H,1-4H3,(H,16,19)(H,17,18);5-8,11H,1-4H3,(H,15,18)(H,16,17)
InChIKeyROLYETHJWJSZNL-UHFFFAOYSA-N
XLogP5.54
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-(2-pyrrolidin-1-ylethoxy)phenyl]acetic acid
CID 141224515
(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
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate
CID 102794740
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 99737404
(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 24764373
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid
CID 103690241
2-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22753538
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486

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-methylsulfanylphenyl)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-methylsulfanylphenyl)acetic acid (CID 141224510) is 2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)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-methylsulfanylphenyl)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-methylsulfanylphenyl)acetic acid is COc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1F.CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1.
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-methylsulfanylphenyl)acetic acid?
The InChIKey is ROLYETHJWJSZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5.C14H19NO4S/c1-14(2,3)21-13(19)16-11(12(17)18)8-5-6-10(20-4)9(15)7-8;1-14(2,3)19-13(18)15-11(12(16)17)9-5-7-10(20-4)8-6-9/h5-7,11H,1-4H3,(H,16,19)(H,17,18);5-8,11H,1-4H3,(H,15,18)(H,16,17).
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-methylsulfanylphenyl)acetic acid?
2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 596.67 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 141224510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).