methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate

C19H26N2O5S — CID 12019596

IUPACmethyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCOCCC1(C(=S)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CCCC1
InChIInChI=1S/C19H26N2O5S/c1-25-12-11-19(9-3-4-10-19)18(27)20-16(17(22)26-2)13-14-5-7-15(8-6-14)21(23)24/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,27)/t16-/m0/s1
InChIKeyGSKVOWPLWHIEES-INIZCTEOSA-N
MW394.49 g/mol
LogP3.19
Rot. Bonds9

About methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate

methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 12019596) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
PubChem CID12019596
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Namemethyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCOCCC1(C(=S)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CCCC1
InChIInChI=1S/C19H26N2O5S/c1-25-12-11-19(9-3-4-10-19)18(27)20-16(17(22)26-2)13-14-5-7-15(8-6-14)21(23)24/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,27)/t16-/m0/s1
InChIKeyGSKVOWPLWHIEES-INIZCTEOSA-N
XLogP3.19
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate
CID 22660096
1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate
CID 161051928
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
CID 22954332
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 (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate
CID 159777865
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate (CID 12019596) is methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate is COCCC1(C(=S)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CCCC1.
What is the InChIKey of methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is GSKVOWPLWHIEES-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-25-12-11-19(9-3-4-10-19)18(27)20-16(17(22)26-2)13-14-5-7-15(8-6-14)21(23)24/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,27)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate?
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 394.49 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 12019596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).