methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate

C15H22N2O4S — CID 67565297

IUPACmethyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCOc1cc(C(=O)N[C@@H](CCSC)C(=O)OC)ccc1N
InChIInChI=1S/C15H22N2O4S/c1-4-21-13-9-10(5-6-11(13)16)14(18)17-12(7-8-22-3)15(19)20-2/h5-6,9,12H,4,7-8,16H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyJORPEWRDPLCYPT-LBPRGKRZSA-N
MW326.42 g/mol
LogP1.69
Rot. Bonds8

About methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 67565297) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID67565297
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCOc1cc(C(=O)N[C@@H](CCSC)C(=O)OC)ccc1N
InChIInChI=1S/C15H22N2O4S/c1-4-21-13-9-10(5-6-11(13)16)14(18)17-12(7-8-22-3)15(19)20-2/h5-6,9,12H,4,7-8,16H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyJORPEWRDPLCYPT-LBPRGKRZSA-N
XLogP1.69
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(4-amino-3-methoxybenzoyl)amino]pentanoate
CID 59948374
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9439930
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
4-amino-3-ethoxy-N-methylbenzamide
CID 63357452
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906100
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 67565297) is methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate is CCOc1cc(C(=O)N[C@@H](CCSC)C(=O)OC)ccc1N.
What is the InChIKey of methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is JORPEWRDPLCYPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-21-13-9-10(5-6-11(13)16)14(18)17-12(7-8-22-3)15(19)20-2/h5-6,9,12H,4,7-8,16H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 326.42 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 67565297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).