methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate

C19H30N2O4S — CID 44602040

IUPACmethyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(Cc1ccccc1)S(=O)(=O)CCN1CCCC1
InChIInChI=1S/C19H30N2O4S/c1-16(2)18(19(22)25-3)21(15-17-9-5-4-6-10-17)26(23,24)14-13-20-11-7-8-12-20/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3/t18-/m0/s1
InChIKeyFZRWJZRXYYIZAS-SFHVURJKSA-N
MW382.53 g/mol
LogP2.11
Rot. Bonds9

About methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate

methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate (PubChem CID 44602040) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate
PubChem CID44602040
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Namemethyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(Cc1ccccc1)S(=O)(=O)CCN1CCCC1
InChIInChI=1S/C19H30N2O4S/c1-16(2)18(19(22)25-3)21(15-17-9-5-4-6-10-17)26(23,24)14-13-20-11-7-8-12-20/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3/t18-/m0/s1
InChIKeyFZRWJZRXYYIZAS-SFHVURJKSA-N
XLogP2.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate (CID 44602040) is methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N(Cc1ccccc1)S(=O)(=O)CCN1CCCC1.
What is the InChIKey of methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate?
The InChIKey is FZRWJZRXYYIZAS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-16(2)18(19(22)25-3)21(15-17-9-5-4-6-10-17)26(23,24)14-13-20-11-7-8-12-20/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate?
methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate has a molecular weight of 382.53 g/mol, XLogP of 2.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl(2-pyrrolidin-1-ylethylsulfonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 44602040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).