(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid

C11H13F2NO3 — CID 58703528

IUPAC(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc([C@@H](O)C(F)(F)[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H13F2NO3/c1-6-2-4-7(5-3-6)9(15)11(12,13)8(14)10(16)17/h2-5,8-9,15H,14H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyOEXJDOGVPNLBCO-RKDXNWHRSA-N
MW245.23 g/mol
LogP1.08
Rot. Bonds4

About (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid

(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid (PubChem CID 58703528) has the molecular formula C11H13F2NO3 and a molecular weight of 245.23 g/mol. Its IUPAC name is (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid
PubChem CID58703528
Molecular FormulaC11H13F2NO3
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc([C@@H](O)C(F)(F)[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H13F2NO3/c1-6-2-4-7(5-3-6)9(15)11(12,13)8(14)10(16)17/h2-5,8-9,15H,14H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyOEXJDOGVPNLBCO-RKDXNWHRSA-N
XLogP1.08
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid
CID 67807121
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate
CID 11521967
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone
CID 158988709
2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
CID 12571896
(2S)-2-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]propanoic acid
CID 15941789
2,2-difluoro-1,3-bis(4-phenylphenyl)propane-1,3-diol
CID 10319715
amino-(4-methylphenyl)methanol
CID 70304176
2-methyl-1-(4-methylphenyl)propane-1,2-diol
CID 10535384
3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
CID 11709619
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822
(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid
CID 89021238

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid?
The IUPAC name of (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid (CID 58703528) is (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid.
What is the SMILES notation for (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid?
The canonical SMILES for (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid is Cc1ccc([C@@H](O)C(F)(F)[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid?
The InChIKey is OEXJDOGVPNLBCO-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-6-2-4-7(5-3-6)9(15)11(12,13)8(14)10(16)17/h2-5,8-9,15H,14H2,1H3,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid?
(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid has a molecular weight of 245.23 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 58703528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).