2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid

C19H19F2NO6 — CID 113235736

IUPAC2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCCOc1cc(C(NC(=O)OCc2ccccc2)C(=O)O)ccc1OC(F)F
InChIInChI=1S/C19H19F2NO6/c1-2-26-15-10-13(8-9-14(15)28-18(20)21)16(17(23)24)22-19(25)27-11-12-6-4-3-5-7-12/h3-10,16,18H,2,11H2,1H3,(H,22,25)(H,23,24)
InChIKeyVJFWKWNVUVTBQW-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.74
Rot. Bonds9

About 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid

2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 113235736) has the molecular formula C19H19F2NO6 and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID113235736
Molecular FormulaC19H19F2NO6
Molecular Weight395.36 g/mol
Exact Mass395.12
IUPAC Name2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCCOc1cc(C(NC(=O)OCc2ccccc2)C(=O)O)ccc1OC(F)F
InChIInChI=1S/C19H19F2NO6/c1-2-26-15-10-13(8-9-14(15)28-18(20)21)16(17(23)24)22-19(25)27-11-12-6-4-3-5-7-12/h3-10,16,18H,2,11H2,1H3,(H,22,25)(H,23,24)
InChIKeyVJFWKWNVUVTBQW-UHFFFAOYSA-N
XLogP3.74
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
CID 102577181
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
CID 79190781

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid (CID 113235736) is 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid is CCOc1cc(C(NC(=O)OCc2ccccc2)C(=O)O)ccc1OC(F)F.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is VJFWKWNVUVTBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO6/c1-2-26-15-10-13(8-9-14(15)28-18(20)21)16(17(23)24)22-19(25)27-11-12-6-4-3-5-7-12/h3-10,16,18H,2,11H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid?
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 395.36 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 113235736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).