3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H21F2NO6 — CID 170881557

IUPAC3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1OC(F)F
InChIInChI=1S/C16H21F2NO6/c1-16(2,3)25-15(22)19-10(13(20)21)7-9-5-6-11(23-4)12(8-9)24-14(17)18/h5-6,8,10,14H,7H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyJKIFNZGQYRXSTM-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.82
Rot. Bonds7

About 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881557) has the molecular formula C16H21F2NO6 and a molecular weight of 361.34 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881557
Molecular FormulaC16H21F2NO6
Molecular Weight361.34 g/mol
Exact Mass361.13
IUPAC Name3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1OC(F)F
InChIInChI=1S/C16H21F2NO6/c1-16(2,3)25-15(22)19-10(13(20)21)7-9-5-6-11(23-4)12(8-9)24-14(17)18/h5-6,8,10,14H,7H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyJKIFNZGQYRXSTM-UHFFFAOYSA-N
XLogP2.82
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71494617
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167723993
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881079
(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67531897
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973
(2R)-3-[4-(methoxymethoxy)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174196641
3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146217483

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881557) is 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1OC(F)F.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JKIFNZGQYRXSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO6/c1-16(2,3)25-15(22)19-10(13(20)21)7-9-5-6-11(23-4)12(8-9)24-14(17)18/h5-6,8,10,14H,7H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 361.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).