methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate

C18H28N2O4S — CID 90662111

IUPACmethyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate
SMILESC=CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)CCNCc1ccccc1
InChIInChI=1S/C18H28N2O4S/c1-5-12-20(17(15(2)3)18(21)24-4)25(22,23)13-11-19-14-16-9-7-6-8-10-16/h5-10,15,17,19H,1,11-14H2,2-4H3/t17-/m1/s1
InChIKeyIMCZMXPKQMIKAV-QGZVFWFLSA-N
MW368.50 g/mol
LogP1.79
Rot. Bonds11

About methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate

methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate (PubChem CID 90662111) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate
PubChem CID90662111
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Namemethyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate
SMILESC=CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)CCNCc1ccccc1
InChIInChI=1S/C18H28N2O4S/c1-5-12-20(17(15(2)3)18(21)24-4)25(22,23)13-11-19-14-16-9-7-6-8-10-16/h5-10,15,17,19H,1,11-14H2,2-4H3/t17-/m1/s1
InChIKeyIMCZMXPKQMIKAV-QGZVFWFLSA-N
XLogP1.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate (CID 90662111) is methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate is C=CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)CCNCc1ccccc1.
What is the InChIKey of methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate?
The InChIKey is IMCZMXPKQMIKAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-12-20(17(15(2)3)18(21)24-4)25(22,23)13-11-19-14-16-9-7-6-8-10-16/h5-10,15,17,19H,1,11-14H2,2-4H3/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate?
methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate has a molecular weight of 368.50 g/mol, XLogP of 1.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate is sourced from PubChem (CID 90662111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).