methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate

C12H17N3O5S — CID 2000674

IUPACmethyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H17N3O5S/c1-8(11(16)20-2)15-12(17)14-7-9-3-5-10(6-4-9)21(13,18)19/h3-6,8H,7H2,1-2H3,(H2,13,18,19)(H2,14,15,17)/t8-/m0/s1
InChIKeyGMYHQQWOJIYKDU-QMMMGPOBSA-N
MW315.35 g/mol
LogP-0.31
Rot. Bonds5

About methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate

methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate (PubChem CID 2000674) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
PubChem CID2000674
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Namemethyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H17N3O5S/c1-8(11(16)20-2)15-12(17)14-7-9-3-5-10(6-4-9)21(13,18)19/h3-6,8H,7H2,1-2H3,(H2,13,18,19)(H2,14,15,17)/t8-/m0/s1
InChIKeyGMYHQQWOJIYKDU-QMMMGPOBSA-N
XLogP-0.31
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate (CID 2000674) is methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
The InChIKey is GMYHQQWOJIYKDU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8(11(16)20-2)15-12(17)14-7-9-3-5-10(6-4-9)21(13,18)19/h3-6,8H,7H2,1-2H3,(H2,13,18,19)(H2,14,15,17)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate has a molecular weight of 315.35 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 2000674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).