methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate

C16H24N2O3S — CID 119774586

IUPACmethyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
SMILESCNCC(C)C(=O)NC(CC(=O)OC)c1ccc(SC)cc1
InChIInChI=1S/C16H24N2O3S/c1-11(10-17-2)16(20)18-14(9-15(19)21-3)12-5-7-13(22-4)8-6-12/h5-8,11,14,17H,9-10H2,1-4H3,(H,18,20)
InChIKeyMQKQYCYRJDTCBP-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.98
Rot. Bonds8

About methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate

methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 119774586) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
PubChem CID119774586
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Namemethyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
SMILESCNCC(C)C(=O)NC(CC(=O)OC)c1ccc(SC)cc1
InChIInChI=1S/C16H24N2O3S/c1-11(10-17-2)16(20)18-14(9-15(19)21-3)12-5-7-13(22-4)8-6-12/h5-8,11,14,17H,9-10H2,1-4H3,(H,18,20)
InChIKeyMQKQYCYRJDTCBP-UHFFFAOYSA-N
XLogP1.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 119737239
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774570
methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 119318307
ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
CID 119771874
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893366
cis-(1S,2R)-2-[[(1R)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893368
methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate
CID 95298795
methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 95304839
methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 120630951
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate (CID 119774586) is methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate is CNCC(C)C(=O)NC(CC(=O)OC)c1ccc(SC)cc1.
What is the InChIKey of methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is MQKQYCYRJDTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11(10-17-2)16(20)18-14(9-15(19)21-3)12-5-7-13(22-4)8-6-12/h5-8,11,14,17H,9-10H2,1-4H3,(H,18,20).
What are the key properties of methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate?
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 324.45 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 119774586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).