methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride

C39H63ClN2O3S2 — CID 160855717

IUPACmethyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride
SMILESCOC(=O)C(Cc1ccc(C)cc1)NC(=O)C1(CCCSC)CCC1.CSCCCC1(C)CCC1.Cc1ccc(CC(C)N)cc1.Cl
InChIInChI=1S/C20H29NO3S.C10H15N.C9H18S.ClH/c1-15-6-8-16(9-7-15)14-17(18(22)24-2)21-19(23)20(10-4-11-20)12-5-13-25-3;1-8-3-5-10(6-4-8)7-9(2)11;1-9(5-3-6-9)7-4-8-10-2;/h6-9,17H,4-5,10-14H2,1-3H3,(H,21,23);3-6,9H,7,11H2,1-2H3;3-8H2,1-2H3;1H
InChIKeyHXPCRTRNOXOAOY-UHFFFAOYSA-N
MW707.53 g/mol
LogP9.14
Rot. Bonds15

About methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride

methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride (PubChem CID 160855717) has the molecular formula C39H63ClN2O3S2 and a molecular weight of 707.53 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride
PubChem CID160855717
Molecular FormulaC39H63ClN2O3S2
Molecular Weight707.53 g/mol
Exact Mass706.40
IUPAC Namemethyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride
SMILESCOC(=O)C(Cc1ccc(C)cc1)NC(=O)C1(CCCSC)CCC1.CSCCCC1(C)CCC1.Cc1ccc(CC(C)N)cc1.Cl
InChIInChI=1S/C20H29NO3S.C10H15N.C9H18S.ClH/c1-15-6-8-16(9-7-15)14-17(18(22)24-2)21-19(23)20(10-4-11-20)12-5-13-25-3;1-8-3-5-10(6-4-8)7-9(2)11;1-9(5-3-6-9)7-4-8-10-2;/h6-9,17H,4-5,10-14H2,1-3H3,(H,21,23);3-6,9H,7,11H2,1-2H3;3-8H2,1-2H3;1H
InChIKeyHXPCRTRNOXOAOY-UHFFFAOYSA-N
XLogP9.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.53
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride with MolForge

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Related Compounds

methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate
CID 159777865
methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride
CID 162081931
methyl 6-[1-(3-methylsulfanylpropyl)cyclobutyl]-2-[(4-nitrophenyl)methyl]-6-oxohexanoate
CID 142012610
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
CID 174447639
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531232
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531245
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride?
The IUPAC name of methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride (CID 160855717) is methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride.
What is the SMILES notation for methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride?
The canonical SMILES for methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride is COC(=O)C(Cc1ccc(C)cc1)NC(=O)C1(CCCSC)CCC1.CSCCCC1(C)CCC1.Cc1ccc(CC(C)N)cc1.Cl.
What is the InChIKey of methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride?
The InChIKey is HXPCRTRNOXOAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S.C10H15N.C9H18S.ClH/c1-15-6-8-16(9-7-15)14-17(18(22)24-2)21-19(23)20(10-4-11-20)12-5-13-25-3;1-8-3-5-10(6-4-8)7-9(2)11;1-9(5-3-6-9)7-4-8-10-2;/h6-9,17H,4-5,10-14H2,1-3H3,(H,21,23);3-6,9H,7,11H2,1-2H3;3-8H2,1-2H3;1H.
What are the key properties of methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride?
methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride has a molecular weight of 707.53 g/mol, XLogP of 9.14, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)-2-[[1-(3-methylsulfanylpropyl)cyclobutanecarbonyl]amino]propanoate;1-methyl-1-(3-methylsulfanylpropyl)cyclobutane;1-(4-methylphenyl)propan-2-amine;hydrochloride is sourced from PubChem (CID 160855717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).