(3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid

C14H20ClNO2 — CID 53241093

IUPAC(3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid
SMILESC[C@H](Cc1ccc(Cl)cc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C14H20ClNO2/c1-10(7-12(9-16)8-14(17)18)6-11-2-4-13(15)5-3-11/h2-5,10,12H,6-9,16H2,1H3,(H,17,18)/t10-,12+/m1/s1
InChIKeyLSACENQGZOTOGG-PWSUYJOCSA-N
MW269.77 g/mol
LogP2.96
Rot. Bonds7

About (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid

(3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid (PubChem CID 53241093) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid
PubChem CID53241093
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid
SMILESC[C@H](Cc1ccc(Cl)cc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C14H20ClNO2/c1-10(7-12(9-16)8-14(17)18)6-11-2-4-13(15)5-3-11/h2-5,10,12H,6-9,16H2,1H3,(H,17,18)/t10-,12+/m1/s1
InChIKeyLSACENQGZOTOGG-PWSUYJOCSA-N
XLogP2.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid
CID 70083704
(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid
CID 57244851
2-[(4-chlorophenyl)methyl]-3-(4-propan-2-ylphenyl)propan-1-amine
CID 63497236
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
CID 53241288
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
2-[(4-chlorophenyl)methyl]-3-(4-ethylphenyl)propan-1-amine
CID 63498649
(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
[1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid
CID 146584607

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid?
The IUPAC name of (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid (CID 53241093) is (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid.
What is the SMILES notation for (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid?
The canonical SMILES for (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid is C[C@H](Cc1ccc(Cl)cc1)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid?
The InChIKey is LSACENQGZOTOGG-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(7-12(9-16)8-14(17)18)6-11-2-4-13(15)5-3-11/h2-5,10,12H,6-9,16H2,1H3,(H,17,18)/t10-,12+/m1/s1.
What are the key properties of (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid?
(3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid has a molecular weight of 269.77 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid is sourced from PubChem (CID 53241093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).