(4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid

C9H17F2NO2 — CID 167281606

IUPAC(4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid
SMILESCCC[C@@](C)(CC(N)C(=O)O)C(F)F
InChIInChI=1S/C9H17F2NO2/c1-3-4-9(2,8(10)11)5-6(12)7(13)14/h6,8H,3-5,12H2,1-2H3,(H,13,14)/t6?,9-/m0/s1
InChIKeyDIONHXZYVDIAPS-HSOSERFQSA-N
MW209.24 g/mol
LogP1.86
Rot. Bonds6

About (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid

(4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid (PubChem CID 167281606) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid
PubChem CID167281606
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Name(4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid
SMILESCCC[C@@](C)(CC(N)C(=O)O)C(F)F
InChIInChI=1S/C9H17F2NO2/c1-3-4-9(2,8(10)11)5-6(12)7(13)14/h6,8H,3-5,12H2,1-2H3,(H,13,14)/t6?,9-/m0/s1
InChIKeyDIONHXZYVDIAPS-HSOSERFQSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(difluoromethyl)-4-methylheptanoic acid
CID 129061110
(3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one
CID 161024309
2-amino-4-hydroxy-4-propylheptanoic acid
CID 14320933
2-(4-methylheptan-4-yl)propanedioic acid
CID 138593580
2-amino-4,4-difluoropentanoic acid;hydrochloride
CID 87665395
2-amino-4,4-difluorooctanoic acid;hydrobromide
CID 140532073
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
(2S)-2-amino-5-fluoro-4,4-dimethylpentanoic acid
CID 129061039
(2S)-2-amino-4-fluorosulfanyl-4-methylpentanoic acid
CID 142291582
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid?
The IUPAC name of (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid (CID 167281606) is (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid.
What is the SMILES notation for (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid?
The canonical SMILES for (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid is CCC[C@@](C)(CC(N)C(=O)O)C(F)F.
What is the InChIKey of (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid?
The InChIKey is DIONHXZYVDIAPS-HSOSERFQSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-3-4-9(2,8(10)11)5-6(12)7(13)14/h6,8H,3-5,12H2,1-2H3,(H,13,14)/t6?,9-/m0/s1.
What are the key properties of (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid?
(4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid is sourced from PubChem (CID 167281606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).