ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate

C9H13NO2S — CID 29059787

IUPACethyl (3S)-3-amino-3-thiophen-3-ylpropanoate
SMILESCCOC(=O)C[C@H](N)c1ccsc1
InChIInChI=1S/C9H13NO2S/c1-2-12-9(11)5-8(10)7-3-4-13-6-7/h3-4,6,8H,2,5,10H2,1H3/t8-/m0/s1
InChIKeyKSNLHRHMQFWZDS-QMMMGPOBSA-N
MW199.28 g/mol
LogP1.70
Rot. Bonds4

About ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate

ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate (PubChem CID 29059787) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-thiophen-3-ylpropanoate
PubChem CID29059787
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Nameethyl (3S)-3-amino-3-thiophen-3-ylpropanoate
SMILESCCOC(=O)C[C@H](N)c1ccsc1
InChIInChI=1S/C9H13NO2S/c1-2-12-9(11)5-8(10)7-3-4-13-6-7/h3-4,6,8H,2,5,10H2,1H3/t8-/m0/s1
InChIKeyKSNLHRHMQFWZDS-QMMMGPOBSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride
CID 171249952
prop-2-enyl 3-amino-3-thiophen-3-ylpropanoate
CID 118184249
ethyl 2-thiophen-3-ylbutanoate
CID 12577566
3-methylidene-1-thiophen-3-ylpentan-1-amine
CID 66044101
ethyl 3-pyridin-2-yl-3-thiophen-3-ylpropanoate
CID 11021653
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
(1R)-1-thiophen-3-ylpropan-1-amine;hydrochloride
CID 171210593
ethyl 2-(ethylamino)-2-thiophen-3-ylacetate
CID 60785866
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate (CID 29059787) is ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate is CCOC(=O)C[C@H](N)c1ccsc1.
What is the InChIKey of ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate?
The InChIKey is KSNLHRHMQFWZDS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-12-9(11)5-8(10)7-3-4-13-6-7/h3-4,6,8H,2,5,10H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate?
ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate has a molecular weight of 199.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 29059787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).