methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate

C14H21N3O5S2 — CID 663930

IUPACmethyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H21N3O5S2/c1-22-13(18)12(7-8-23-2)17-14(19)16-9-10-3-5-11(6-4-10)24(15,20)21/h3-6,12H,7-9H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1
InChIKeyNCLDUAMXEMDHNL-LBPRGKRZSA-N
MW375.47 g/mol
LogP0.43
Rot. Bonds8

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

methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate (PubChem CID 663930) has the molecular formula C14H21N3O5S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
PubChem CID663930
Molecular FormulaC14H21N3O5S2
Molecular Weight375.47 g/mol
Exact Mass375.09
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H21N3O5S2/c1-22-13(18)12(7-8-23-2)17-14(19)16-9-10-3-5-11(6-4-10)24(15,20)21/h3-6,12H,7-9H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1
InChIKeyNCLDUAMXEMDHNL-LBPRGKRZSA-N
XLogP0.43
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 2005630
methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
CID 4593690
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
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-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 43106288
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate (CID 663930) is methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate is COC(=O)[C@H](CCSC)NC(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate?
The InChIKey is NCLDUAMXEMDHNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O5S2/c1-22-13(18)12(7-8-23-2)17-14(19)16-9-10-3-5-11(6-4-10)24(15,20)21/h3-6,12H,7-9H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate has a molecular weight of 375.47 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate is sourced from PubChem (CID 663930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).