(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid

C11H13F2NO3 — CID 146563114

IUPAC(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-14-9(10(15)16)6-7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11,14H,6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyPRLMFCGMTDNTDO-VIFPVBQESA-N
MW245.23 g/mol
LogP1.50
Rot. Bonds6

About (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid

(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid (PubChem CID 146563114) has the molecular formula C11H13F2NO3 and a molecular weight of 245.23 g/mol. Its IUPAC name is (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
PubChem CID146563114
Molecular FormulaC11H13F2NO3
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-14-9(10(15)16)6-7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11,14H,6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyPRLMFCGMTDNTDO-VIFPVBQESA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 2341976
(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid
CID 87405104
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid (CID 146563114) is (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid?
The InChIKey is PRLMFCGMTDNTDO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-14-9(10(15)16)6-7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11,14H,6H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid?
(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid has a molecular weight of 245.23 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 146563114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).