methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate

C14H19N3O4S — CID 5024447

IUPACmethyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(CCSC)NC(N)=O)c1
InChIInChI=1S/C14H19N3O4S/c1-21-13(19)9-4-3-5-10(8-9)16-12(18)11(6-7-22-2)17-14(15)20/h3-5,8,11H,6-7H2,1-2H3,(H,16,18)(H3,15,17,20)
InChIKeyGMXXXCDOOMVSHJ-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.20
Rot. Bonds7

About methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate

methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate (PubChem CID 5024447) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
PubChem CID5024447
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Namemethyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(CCSC)NC(N)=O)c1
InChIInChI=1S/C14H19N3O4S/c1-21-13(19)9-4-3-5-10(8-9)16-12(18)11(6-7-22-2)17-14(15)20/h3-5,8,11H,6-7H2,1-2H3,(H,16,18)(H3,15,17,20)
InChIKeyGMXXXCDOOMVSHJ-UHFFFAOYSA-N
XLogP1.20
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55548634
(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 94820278
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453760
(2R)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453759
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
methyl 3-(carbamoylamino)benzoate
CID 2822841
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579693

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate (CID 5024447) is methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C(CCSC)NC(N)=O)c1.
What is the InChIKey of methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate?
The InChIKey is GMXXXCDOOMVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-21-13(19)9-4-3-5-10(8-9)16-12(18)11(6-7-22-2)17-14(15)20/h3-5,8,11H,6-7H2,1-2H3,(H,16,18)(H3,15,17,20).
What are the key properties of methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate?
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate has a molecular weight of 325.39 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate is sourced from PubChem (CID 5024447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).