(4-methylphenyl) (2S)-2,6-diaminohexanoate

C13H20N2O2 — CID 155774023

IUPAC(4-methylphenyl) (2S)-2,6-diaminohexanoate
SMILESCc1ccc(OC(=O)[C@@H](N)CCCCN)cc1
InChIInChI=1S/C13H20N2O2/c1-10-5-7-11(8-6-10)17-13(16)12(15)4-2-3-9-14/h5-8,12H,2-4,9,14-15H2,1H3/t12-/m0/s1
InChIKeyKOTZXIYSIKTDED-LBPRGKRZSA-N
MW236.31 g/mol
LogP1.36
Rot. Bonds6

About (4-methylphenyl) (2S)-2,6-diaminohexanoate

(4-methylphenyl) (2S)-2,6-diaminohexanoate (PubChem CID 155774023) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4-methylphenyl) (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(4-methylphenyl) (2S)-2,6-diaminohexanoate
PubChem CID155774023
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(4-methylphenyl) (2S)-2,6-diaminohexanoate
SMILESCc1ccc(OC(=O)[C@@H](N)CCCCN)cc1
InChIInChI=1S/C13H20N2O2/c1-10-5-7-11(8-6-10)17-13(16)12(15)4-2-3-9-14/h5-8,12H,2-4,9,14-15H2,1H3/t12-/m0/s1
InChIKeyKOTZXIYSIKTDED-LBPRGKRZSA-N
XLogP1.36
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methylphenyl) (2S)-2,6-diaminohexanoate 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

(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate
CID 89081169
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
amino (2S)-2,6-diaminohexanoate
CID 18651785
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3036622

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (2S)-2,6-diaminohexanoate?
The IUPAC name of (4-methylphenyl) (2S)-2,6-diaminohexanoate (CID 155774023) is (4-methylphenyl) (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (4-methylphenyl) (2S)-2,6-diaminohexanoate?
The canonical SMILES for (4-methylphenyl) (2S)-2,6-diaminohexanoate is Cc1ccc(OC(=O)[C@@H](N)CCCCN)cc1.
What is the InChIKey of (4-methylphenyl) (2S)-2,6-diaminohexanoate?
The InChIKey is KOTZXIYSIKTDED-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-5-7-11(8-6-10)17-13(16)12(15)4-2-3-9-14/h5-8,12H,2-4,9,14-15H2,1H3/t12-/m0/s1.
What are the key properties of (4-methylphenyl) (2S)-2,6-diaminohexanoate?
(4-methylphenyl) (2S)-2,6-diaminohexanoate has a molecular weight of 236.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 155774023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).