methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate

C13H17ClN2O3S — CID 104907294

IUPACmethyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@H](N)CCSC)c1
InChIInChI=1S/C13H17ClN2O3S/c1-19-13(18)8-3-4-9(14)11(7-8)16-12(17)10(15)5-6-20-2/h3-4,7,10H,5-6,15H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyAKIRXFOVLRODNU-SNVBAGLBSA-N
MW316.81 g/mol
LogP2.15
Rot. Bonds6

About methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate

methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate (PubChem CID 104907294) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
PubChem CID104907294
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Namemethyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@H](N)CCSC)c1
InChIInChI=1S/C13H17ClN2O3S/c1-19-13(18)8-3-4-9(14)11(7-8)16-12(17)10(15)5-6-20-2/h3-4,7,10H,5-6,15H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyAKIRXFOVLRODNU-SNVBAGLBSA-N
XLogP2.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
CID 64896803
dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263120
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907146
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
CID 104907184
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
CID 104907468
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate (CID 104907294) is methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)[C@H](N)CCSC)c1.
What is the InChIKey of methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate?
The InChIKey is AKIRXFOVLRODNU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-19-13(18)8-3-4-9(14)11(7-8)16-12(17)10(15)5-6-20-2/h3-4,7,10H,5-6,15H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate?
methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate has a molecular weight of 316.81 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 104907294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).