2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid

C16H23F2NO3 — CID 120510088

IUPAC2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid
SMILESCc1cc(CNC(CC(C)C)C(=O)O)cc(C)c1OC(F)F
InChIInChI=1S/C16H23F2NO3/c1-9(2)5-13(15(20)21)19-8-12-6-10(3)14(11(4)7-12)22-16(17)18/h6-7,9,13,16,19H,5,8H2,1-4H3,(H,20,21)
InChIKeyQAFJNJRDFFZWGE-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.49
Rot. Bonds8

About 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid

2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid (PubChem CID 120510088) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid
PubChem CID120510088
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Name2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid
SMILESCc1cc(CNC(CC(C)C)C(=O)O)cc(C)c1OC(F)F
InChIInChI=1S/C16H23F2NO3/c1-9(2)5-13(15(20)21)19-8-12-6-10(3)14(11(4)7-12)22-16(17)18/h6-7,9,13,16,19H,5,8H2,1-4H3,(H,20,21)
InChIKeyQAFJNJRDFFZWGE-UHFFFAOYSA-N
XLogP3.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
CID 55146013
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63061683
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid
CID 97234306
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
(2S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124001
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
CID 122037416
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 122044121

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid (CID 120510088) is 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid is Cc1cc(CNC(CC(C)C)C(=O)O)cc(C)c1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is QAFJNJRDFFZWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-9(2)5-13(15(20)21)19-8-12-6-10(3)14(11(4)7-12)22-16(17)18/h6-7,9,13,16,19H,5,8H2,1-4H3,(H,20,21).
What are the key properties of 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid?
2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 315.36 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120510088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).