(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid

C12H16ClNO2 — CID 58633540

IUPAC(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid
SMILESN[C@@H](CCCc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C12H16ClNO2/c13-10-6-4-9(5-7-10)2-1-3-11(14)8-12(15)16/h4-7,11H,1-3,8,14H2,(H,15,16)/t11-/m0/s1
InChIKeyQNDUJAMIXIGNPT-NSHDSACASA-N
MW241.72 g/mol
LogP2.46
Rot. Bonds6

About (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid

(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid (PubChem CID 58633540) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid
PubChem CID58633540
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid
SMILESN[C@@H](CCCc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C12H16ClNO2/c13-10-6-4-9(5-7-10)2-1-3-11(14)8-12(15)16/h4-7,11H,1-3,8,14H2,(H,15,16)/t11-/m0/s1
InChIKeyQNDUJAMIXIGNPT-NSHDSACASA-N
XLogP2.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5-(4-chlorophenyl)pentanoic acid
CID 22472002
(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
CID 174696804
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid
CID 139749807
(3R)-3,6-diaminohexanoic acid;3,6-diaminohexanoic acid
CID 87126167
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
3,7-diaminoheptanoic acid
CID 4695301
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
(6S)-6,9-diamino-1-phenylnonan-4-one
CID 157262351
1-amino-3-(4-chlorophenyl)propan-1-ol
CID 68900643
2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid?
The IUPAC name of (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid (CID 58633540) is (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid.
What is the SMILES notation for (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid?
The canonical SMILES for (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid is N[C@@H](CCCc1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid?
The InChIKey is QNDUJAMIXIGNPT-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-10-6-4-9(5-7-10)2-1-3-11(14)8-12(15)16/h4-7,11H,1-3,8,14H2,(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid?
(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-(4-chlorophenyl)hexanoic acid is sourced from PubChem (CID 58633540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).