(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid

C14H21NO2 — CID 88973344

IUPAC(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid
SMILESCC(C)[C@H](CCC(=O)O)Cc1ccc(N)cc1
InChIInChI=1S/C14H21NO2/c1-10(2)12(5-8-14(16)17)9-11-3-6-13(15)7-4-11/h3-4,6-7,10,12H,5,8-9,15H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyGHAZGEMUVBNVER-GFCCVEGCSA-N
MW235.33 g/mol
LogP2.95
Rot. Bonds6

About (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid

(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid (PubChem CID 88973344) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid
PubChem CID88973344
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid
SMILESCC(C)[C@H](CCC(=O)O)Cc1ccc(N)cc1
InChIInChI=1S/C14H21NO2/c1-10(2)12(5-8-14(16)17)9-11-3-6-13(15)7-4-11/h3-4,6-7,10,12H,5,8-9,15H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyGHAZGEMUVBNVER-GFCCVEGCSA-N
XLogP2.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-amino-5-(4-aminophenyl)pentanoic acid
CID 66644557
5-[[2-(4-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 82687958
4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid
CID 76784986
(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 69228127
5-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 82846901
(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
CID 172870226
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
1-(4-aminophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 106695441

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid?
The IUPAC name of (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid (CID 88973344) is (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid.
What is the SMILES notation for (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid?
The canonical SMILES for (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid is CC(C)[C@H](CCC(=O)O)Cc1ccc(N)cc1.
What is the InChIKey of (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid?
The InChIKey is GHAZGEMUVBNVER-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)12(5-8-14(16)17)9-11-3-6-13(15)7-4-11/h3-4,6-7,10,12H,5,8-9,15H2,1-2H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid?
(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 88973344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).