methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate

C14H22N2O4S — CID 127035861

IUPACmethyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCC(C)C
InChIInChI=1S/C14H22N2O4S/c1-11(2)10-15-21(18,19)16-13(14(17)20-3)9-12-7-5-4-6-8-12/h4-8,11,13,15-16H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyLIGUCICXHDJAMS-ZDUSSCGKSA-N
MW314.41 g/mol
LogP0.85
Rot. Bonds8

About methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate

methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate (PubChem CID 127035861) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate
PubChem CID127035861
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCC(C)C
InChIInChI=1S/C14H22N2O4S/c1-11(2)10-15-21(18,19)16-13(14(17)20-3)9-12-7-5-4-6-8-12/h4-8,11,13,15-16H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyLIGUCICXHDJAMS-ZDUSSCGKSA-N
XLogP0.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate (CID 127035861) is methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCC(C)C.
What is the InChIKey of methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate?
The InChIKey is LIGUCICXHDJAMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11(2)10-15-21(18,19)16-13(14(17)20-3)9-12-7-5-4-6-8-12/h4-8,11,13,15-16H,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate?
methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate has a molecular weight of 314.41 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 127035861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).