methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate

C15H22N2O4S — CID 2002341

IUPACmethyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCCOc1ccc(NC(=O)N[C@@H](CCSC)C(=O)OC)cc1
InChIInChI=1S/C15H22N2O4S/c1-4-21-12-7-5-11(6-8-12)16-15(19)17-13(9-10-22-3)14(18)20-2/h5-8,13H,4,9-10H2,1-3H3,(H2,16,17,19)/t13-/m0/s1
InChIKeySSHUGWBJBHVAIH-ZDUSSCGKSA-N
MW326.42 g/mol
LogP2.50
Rot. Bonds8

About methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2002341) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2002341
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCCOc1ccc(NC(=O)N[C@@H](CCSC)C(=O)OC)cc1
InChIInChI=1S/C15H22N2O4S/c1-4-21-12-7-5-11(6-8-12)16-15(19)17-13(9-10-22-3)14(18)20-2/h5-8,13H,4,9-10H2,1-3H3,(H2,16,17,19)/t13-/m0/s1
InChIKeySSHUGWBJBHVAIH-ZDUSSCGKSA-N
XLogP2.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 2002341) is methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate is CCOc1ccc(NC(=O)N[C@@H](CCSC)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is SSHUGWBJBHVAIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-21-12-7-5-11(6-8-12)16-15(19)17-13(9-10-22-3)14(18)20-2/h5-8,13H,4,9-10H2,1-3H3,(H2,16,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 326.42 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2002341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).