methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate

C13H18N2O3S — CID 104907008

IUPACmethyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](N)CCSC
InChIInChI=1S/C13H18N2O3S/c1-18-13(17)9-5-3-4-6-11(9)15-12(16)10(14)7-8-19-2/h3-6,10H,7-8,14H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyGZUGWJBAXKYSRZ-SNVBAGLBSA-N
MW282.37 g/mol
LogP1.49
Rot. Bonds6

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

methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate (PubChem CID 104907008) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
PubChem CID104907008
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](N)CCSC
InChIInChI=1S/C13H18N2O3S/c1-18-13(17)9-5-3-4-6-11(9)15-12(16)10(14)7-8-19-2/h3-6,10H,7-8,14H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyGZUGWJBAXKYSRZ-SNVBAGLBSA-N
XLogP1.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
CID 104907468
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
(2S)-2-amino-N-(2-ethoxyphenyl)-4-methylsulfanylbutanamide
CID 22691913
methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
CID 104907294
methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
CID 76893535
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide
CID 61179305
2-[(2-amino-4-methoxybutanoyl)amino]benzamide
CID 55080862
(2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154912746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate (CID 104907008) is methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H](N)CCSC.
What is the InChIKey of methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate?
The InChIKey is GZUGWJBAXKYSRZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-18-13(17)9-5-3-4-6-11(9)15-12(16)10(14)7-8-19-2/h3-6,10H,7-8,14H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate?
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate has a molecular weight of 282.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate is sourced from PubChem (CID 104907008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).