methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate

C44H66N2O9S3 — CID 159777865

IUPACmethyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(C)cc1)NC(=O)C1(CCCCS(C)(=O)=O)CCCC1.COC(=O)C(Cc1ccc(C)cc1)NC(=S)C1(CCCCS(C)(=O)=O)CCCC1
InChIInChI=1S/C22H33NO5S.C22H33NO4S2/c1-17-8-10-18(11-9-17)16-19(20(24)28-2)23-21(25)22(12-4-5-13-22)14-6-7-15-29(3,26)27;1-17-8-10-18(11-9-17)16-19(20(24)27-2)23-21(28)22(12-4-5-13-22)14-6-7-15-29(3,25)26/h8-11,19H,4-7,12-16H2,1-3H3,(H,23,25);8-11,19H,4-7,12-16H2,1-3H3,(H,23,28)
InChIKeyNGZAWFCASKJQHC-UHFFFAOYSA-N
MW863.22 g/mol
LogP6.74
Rot. Bonds20

About methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate

methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate (PubChem CID 159777865) has the molecular formula C44H66N2O9S3 and a molecular weight of 863.22 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate
PubChem CID159777865
Molecular FormulaC44H66N2O9S3
Molecular Weight863.22 g/mol
Exact Mass862.39
IUPAC Namemethyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(C)cc1)NC(=O)C1(CCCCS(C)(=O)=O)CCCC1.COC(=O)C(Cc1ccc(C)cc1)NC(=S)C1(CCCCS(C)(=O)=O)CCCC1
InChIInChI=1S/C22H33NO5S.C22H33NO4S2/c1-17-8-10-18(11-9-17)16-19(20(24)28-2)23-21(25)22(12-4-5-13-22)14-6-7-15-29(3,26)27;1-17-8-10-18(11-9-17)16-19(20(24)27-2)23-21(28)22(12-4-5-13-22)14-6-7-15-29(3,25)26/h8-11,19H,4-7,12-16H2,1-3H3,(H,23,25);8-11,19H,4-7,12-16H2,1-3H3,(H,23,28)
InChIKeyNGZAWFCASKJQHC-UHFFFAOYSA-N
XLogP6.74
TPSA162.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.22
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate
CID 70082907
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
N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride
CID 159168776
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
CID 174447639
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbothioyl]amino]propanoic acid
CID 12042622
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
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
CID 158374720
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfonylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531234
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-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate?
The IUPAC name of methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate (CID 159777865) is methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate is COC(=O)C(Cc1ccc(C)cc1)NC(=O)C1(CCCCS(C)(=O)=O)CCCC1.COC(=O)C(Cc1ccc(C)cc1)NC(=S)C1(CCCCS(C)(=O)=O)CCCC1.
What is the InChIKey of methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate?
The InChIKey is NGZAWFCASKJQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5S.C22H33NO4S2/c1-17-8-10-18(11-9-17)16-19(20(24)28-2)23-21(25)22(12-4-5-13-22)14-6-7-15-29(3,26)27;1-17-8-10-18(11-9-17)16-19(20(24)27-2)23-21(28)22(12-4-5-13-22)14-6-7-15-29(3,25)26/h8-11,19H,4-7,12-16H2,1-3H3,(H,23,25);8-11,19H,4-7,12-16H2,1-3H3,(H,23,28).
What are the key properties of methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate?
methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate has a molecular weight of 863.22 g/mol, XLogP of 6.74, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate is sourced from PubChem (CID 159777865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).