methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate

C17H20N2O2S — CID 10734205

IUPACmethyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIInChI=1S/C17H20N2O2S/c1-21-17(20)14-4-2-3-13(9-14)12-5-7-16(8-6-12)19-10-15(18)11-22/h2-9,15,19,22H,10-11,18H2,1H3/t15-/m1/s1
InChIKeyXJBBINSSZZHBDZ-OAHLLOKOSA-N
MW316.43 g/mol
LogP2.81
Rot. Bonds6

About methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate

methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate (PubChem CID 10734205) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate
PubChem CID10734205
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Namemethyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIInChI=1S/C17H20N2O2S/c1-21-17(20)14-4-2-3-13(9-14)12-5-7-16(8-6-12)19-10-15(18)11-22/h2-9,15,19,22H,10-11,18H2,1H3/t15-/m1/s1
InChIKeyXJBBINSSZZHBDZ-OAHLLOKOSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate (CID 10734205) is methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1.
What is the InChIKey of methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate?
The InChIKey is XJBBINSSZZHBDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-17(20)14-4-2-3-13(9-14)12-5-7-16(8-6-12)19-10-15(18)11-22/h2-9,15,19,22H,10-11,18H2,1H3/t15-/m1/s1.
What are the key properties of methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate?
methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate has a molecular weight of 316.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoate is sourced from PubChem (CID 10734205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).