(3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid

C14H20ClNO2 — CID 151733569

IUPAC(3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid
SMILESCC(C(=O)O)[C@@H](N)C[C@@H](C)Cc1ccccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-9(8-13(16)10(2)14(17)18)7-11-5-3-4-6-12(11)15/h3-6,9-10,13H,7-8,16H2,1-2H3,(H,17,18)/t9-,10?,13-/m0/s1
InChIKeyRLBIWIAVAPUNLZ-DZGIZQBRSA-N
MW269.77 g/mol
LogP2.96
Rot. Bonds6

About (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid

(3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid (PubChem CID 151733569) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid
PubChem CID151733569
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid
SMILESCC(C(=O)O)[C@@H](N)C[C@@H](C)Cc1ccccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-9(8-13(16)10(2)14(17)18)7-11-5-3-4-6-12(11)15/h3-6,9-10,13H,7-8,16H2,1-2H3,(H,17,18)/t9-,10?,13-/m0/s1
InChIKeyRLBIWIAVAPUNLZ-DZGIZQBRSA-N
XLogP2.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid
CID 151733570
5-(2-chlorophenyl)-4-methylpentan-2-amine
CID 64719849
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-amino-7-(2-fluorophenyl)-2,5-dimethylheptanoic acid
CID 151795763
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383620
4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
(2S)-2-amino-N-[1-(2-chlorophenyl)propan-2-yl]-4-methylpentanamide
CID 61156026
(2S)-2-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684847
(2S)-2-amino-N-[1-(2-chlorophenyl)propan-2-yl]butanamide
CID 79025472

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid?
The IUPAC name of (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid (CID 151733569) is (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid.
What is the SMILES notation for (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid?
The canonical SMILES for (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid is CC(C(=O)O)[C@@H](N)C[C@@H](C)Cc1ccccc1Cl.
What is the InChIKey of (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid?
The InChIKey is RLBIWIAVAPUNLZ-DZGIZQBRSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-9(8-13(16)10(2)14(17)18)7-11-5-3-4-6-12(11)15/h3-6,9-10,13H,7-8,16H2,1-2H3,(H,17,18)/t9-,10?,13-/m0/s1.
What are the key properties of (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid?
(3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid has a molecular weight of 269.77 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid is sourced from PubChem (CID 151733569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).