benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate

C17H21NO2S — CID 106483976

IUPACbenzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
SMILESCC(CNCCc1ccsc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO2S/c1-14(11-18-9-7-16-8-10-21-13-16)17(19)20-12-15-5-3-2-4-6-15/h2-6,8,10,13-14,18H,7,9,11-12H2,1H3
InChIKeyMOJRCHGOBAOUCM-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.26
Rot. Bonds8

About benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate

benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate (PubChem CID 106483976) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
PubChem CID106483976
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Namebenzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
SMILESCC(CNCCc1ccsc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO2S/c1-14(11-18-9-7-16-8-10-21-13-16)17(19)20-12-15-5-3-2-4-6-15/h2-6,8,10,13-14,18H,7,9,11-12H2,1H3
InChIKeyMOJRCHGOBAOUCM-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
CID 106483936
(2S)-2-phenylmethoxy-N-(2-thiophen-3-ylethyl)propanamide
CID 94023398
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
1-phenylmethoxy-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61473661
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
2-phenyl-3-(2-thiophen-3-ylethylamino)propanoic acid
CID 64561326
benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
CID 106401798
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
(2S)-2-amino-3-phenyl-N-(2-thiophen-3-ylethyl)propanamide
CID 78971343

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate?
The IUPAC name of benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate (CID 106483976) is benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate.
What is the SMILES notation for benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate?
The canonical SMILES for benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate is CC(CNCCc1ccsc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate?
The InChIKey is MOJRCHGOBAOUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-14(11-18-9-7-16-8-10-21-13-16)17(19)20-12-15-5-3-2-4-6-15/h2-6,8,10,13-14,18H,7,9,11-12H2,1H3.
What are the key properties of benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate?
benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate has a molecular weight of 303.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate is sourced from PubChem (CID 106483976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).