(2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid

C14H16ClF2NO4 — CID 152883929

IUPAC(2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid
SMILESCC[C@@](C)(CC(=O)c1cc(Cl)c(N)cc1OC(F)F)C(=O)O
InChIInChI=1S/C14H16ClF2NO4/c1-3-14(2,12(20)21)6-10(19)7-4-8(15)9(18)5-11(7)22-13(16)17/h4-5,13H,3,6,18H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyUCADVVPWEMYBRP-AWEZNQCLSA-N
MW335.73 g/mol
LogP3.60
Rot. Bonds7

About (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid

(2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid (PubChem CID 152883929) has the molecular formula C14H16ClF2NO4 and a molecular weight of 335.73 g/mol. Its IUPAC name is (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid
PubChem CID152883929
Molecular FormulaC14H16ClF2NO4
Molecular Weight335.73 g/mol
Exact Mass335.07
IUPAC Name(2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid
SMILESCC[C@@](C)(CC(=O)c1cc(Cl)c(N)cc1OC(F)F)C(=O)O
InChIInChI=1S/C14H16ClF2NO4/c1-3-14(2,12(20)21)6-10(19)7-4-8(15)9(18)5-11(7)22-13(16)17/h4-5,13H,3,6,18H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyUCADVVPWEMYBRP-AWEZNQCLSA-N
XLogP3.60
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid
CID 162226625
1-[2-amino-5-chloro-4-(difluoromethoxy)phenyl]ethanone
CID 131333493
(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416073
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
(2S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416082
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
(2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid
CID 158172797
(2R)-5-[4-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxopentanoic acid
CID 159935988
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
2,4-dichloro-5-(difluoromethoxy)benzoic acid
CID 119020292

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid (CID 152883929) is (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid is CC[C@@](C)(CC(=O)c1cc(Cl)c(N)cc1OC(F)F)C(=O)O.
What is the InChIKey of (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid?
The InChIKey is UCADVVPWEMYBRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16ClF2NO4/c1-3-14(2,12(20)21)6-10(19)7-4-8(15)9(18)5-11(7)22-13(16)17/h4-5,13H,3,6,18H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid?
(2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid has a molecular weight of 335.73 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 152883929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).