[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate

C12H18N2O2 — CID 10977037

IUPAC[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
SMILESCC(C)[C@H](N)COC(=O)c1ccccc1N
InChIInChI=1S/C12H18N2O2/c1-8(2)11(14)7-16-12(15)9-5-3-4-6-10(9)13/h3-6,8,11H,7,13-14H2,1-2H3/t11-/m1/s1
InChIKeyCAONSNXOFKLEDY-LLVKDONJSA-N
MW222.29 g/mol
LogP1.41
Rot. Bonds4

About [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate

[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate (PubChem CID 10977037) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
PubChem CID10977037
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
SMILESCC(C)[C@H](N)COC(=O)c1ccccc1N
InChIInChI=1S/C12H18N2O2/c1-8(2)11(14)7-16-12(15)9-5-3-4-6-10(9)13/h3-6,8,11H,7,13-14H2,1-2H3/t11-/m1/s1
InChIKeyCAONSNXOFKLEDY-LLVKDONJSA-N
XLogP1.41
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate 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

2,2-difluoroethyl 2-aminobenzoate
CID 61321077
[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate
CID 11747228
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
methylsulfanylmethyl 2-aminobenzoate
CID 67665029
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
(1-amino-1-oxopropan-2-yl) 2-aminobenzoate
CID 60625431
(3-methyl-2-oxohexyl) 2-aminobenzoate
CID 135303937
3-methoxypropyl 2-aminobenzoate
CID 61278385
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
1-hydroxypropyl 2-aminobenzoate
CID 22287850

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate?
The IUPAC name of [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate (CID 10977037) is [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate.
What is the SMILES notation for [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate?
The canonical SMILES for [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate is CC(C)[C@H](N)COC(=O)c1ccccc1N.
What is the InChIKey of [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate?
The InChIKey is CAONSNXOFKLEDY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)11(14)7-16-12(15)9-5-3-4-6-10(9)13/h3-6,8,11H,7,13-14H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate?
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate has a molecular weight of 222.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-methylbutyl] 2-aminobenzoate is sourced from PubChem (CID 10977037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).