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

C15H23N3O5S — CID 2005630

IUPACmethyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H23N3O5S/c1-10(2)8-13(14(19)23-3)18-15(20)17-9-11-4-6-12(7-5-11)24(16,21)22/h4-7,10,13H,8-9H2,1-3H3,(H2,16,21,22)(H2,17,18,20)/t13-/m0/s1
InChIKeyUOHACVZJACFSPI-ZDUSSCGKSA-N
MW357.43 g/mol
LogP0.72
Rot. Bonds7

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

methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate (PubChem CID 2005630) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
PubChem CID2005630
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Namemethyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H23N3O5S/c1-10(2)8-13(14(19)23-3)18-15(20)17-9-11-4-6-12(7-5-11)24(16,21)22/h4-7,10,13H,8-9H2,1-3H3,(H2,16,21,22)(H2,17,18,20)/t13-/m0/s1
InChIKeyUOHACVZJACFSPI-ZDUSSCGKSA-N
XLogP0.72
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
CID 4593690
methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
CID 663930
methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 51432316
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
CID 4313708
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
CID 3840531
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 51927382
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 5207855

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate (CID 2005630) is methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate?
The InChIKey is UOHACVZJACFSPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-10(2)8-13(14(19)23-3)18-15(20)17-9-11-4-6-12(7-5-11)24(16,21)22/h4-7,10,13H,8-9H2,1-3H3,(H2,16,21,22)(H2,17,18,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate?
methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate has a molecular weight of 357.43 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate is sourced from PubChem (CID 2005630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).