ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate

C14H23NO3S — CID 103257584

IUPACethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
SMILESCCOC(=O)CC(O)CNCC(C)(C)c1cccs1
InChIInChI=1S/C14H23NO3S/c1-4-18-13(17)8-11(16)9-15-10-14(2,3)12-6-5-7-19-12/h5-7,11,15-16H,4,8-10H2,1-3H3
InChIKeyKXNWBIDNXIKVMO-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.93
Rot. Bonds8

About ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate

ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate (PubChem CID 103257584) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
PubChem CID103257584
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Nameethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
SMILESCCOC(=O)CC(O)CNCC(C)(C)c1cccs1
InChIInChI=1S/C14H23NO3S/c1-4-18-13(17)8-11(16)9-15-10-14(2,3)12-6-5-7-19-12/h5-7,11,15-16H,4,8-10H2,1-3H3
InChIKeyKXNWBIDNXIKVMO-UHFFFAOYSA-N
XLogP1.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-4-(2-methyl-2-thiophen-2-ylpropanoyl)morpholin-2-yl]acetic acid
CID 124682141
Ethyl 4-(2-thiophen-2-ylethylamino)butanoate
CID 60695532
Ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate
CID 64580091
2-[4-(2-Thiophen-2-ylethyl)morpholin-2-yl]acetic acid
CID 66433089
Ethyl 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoate
CID 78962055
Ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate
CID 78964629
Ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoate
CID 79040990
3-Hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80522296
4-[(2-Methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid
CID 80526028
2,2-Dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid
CID 80526061
4-[(2-Methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid
CID 80526098
2-[(2-Methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 80526284

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate (CID 103257584) is ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate is CCOC(=O)CC(O)CNCC(C)(C)c1cccs1.
What is the InChIKey of ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate?
The InChIKey is KXNWBIDNXIKVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-4-18-13(17)8-11(16)9-15-10-14(2,3)12-6-5-7-19-12/h5-7,11,15-16H,4,8-10H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate?
ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate has a molecular weight of 285.41 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate is sourced from PubChem (CID 103257584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).