methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate

C16H24N2O3S — CID 119774570

IUPACmethyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
SMILESCNCCCC(=O)NC(CC(=O)OC)c1ccc(SC)cc1
InChIInChI=1S/C16H24N2O3S/c1-17-10-4-5-15(19)18-14(11-16(20)21-2)12-6-8-13(22-3)9-7-12/h6-9,14,17H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyKDDCFGLFYXDGQV-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.13
Rot. Bonds9

About methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate

methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 119774570) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
PubChem CID119774570
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Namemethyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
SMILESCNCCCC(=O)NC(CC(=O)OC)c1ccc(SC)cc1
InChIInChI=1S/C16H24N2O3S/c1-17-10-4-5-15(19)18-14(11-16(20)21-2)12-6-8-13(22-3)9-7-12/h6-9,14,17H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyKDDCFGLFYXDGQV-UHFFFAOYSA-N
XLogP2.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774586
methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate
CID 119777925
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 119318307
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 120630951
methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
CID 46637530
cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893366
methyl 3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-(4-methylphenyl)propanoate
CID 55914760

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate (CID 119774570) is methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate is CNCCCC(=O)NC(CC(=O)OC)c1ccc(SC)cc1.
What is the InChIKey of methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is KDDCFGLFYXDGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-17-10-4-5-15(19)18-14(11-16(20)21-2)12-6-8-13(22-3)9-7-12/h6-9,14,17H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate?
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 324.45 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 119774570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).