ethyl (2S,3S)-3-amino-2-ethylbutanoate

C8H17NO2 — CID 102230163

IUPACethyl (2S,3S)-3-amino-2-ethylbutanoate
SMILESCCOC(=O)[C@@H](CC)[C@H](C)N
InChIInChI=1S/C8H17NO2/c1-4-7(6(3)9)8(10)11-5-2/h6-7H,4-5,9H2,1-3H3/t6-,7-/m0/s1
InChIKeyGRJFDIMXRAVHCR-BQBZGAKWSA-N
MW159.23 g/mol
LogP0.92
Rot. Bonds4

About ethyl (2S,3S)-3-amino-2-ethylbutanoate

ethyl (2S,3S)-3-amino-2-ethylbutanoate (PubChem CID 102230163) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is ethyl (2S,3S)-3-amino-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-amino-2-ethylbutanoate
PubChem CID102230163
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Nameethyl (2S,3S)-3-amino-2-ethylbutanoate
SMILESCCOC(=O)[C@@H](CC)[C@H](C)N
InChIInChI=1S/C8H17NO2/c1-4-7(6(3)9)8(10)11-5-2/h6-7H,4-5,9H2,1-3H3/t6-,7-/m0/s1
InChIKeyGRJFDIMXRAVHCR-BQBZGAKWSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,3S)-3-amino-2-ethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-Isoleucine, ethyl ester
CID 6602175
Ethyl 2-(aminomethyl)-2-ethylbutanoate
CID 14882781
Ethyl 3-amino-4-methylpentanoate hydrochloride
CID 18321650
Ethyl 2-(aminomethyl)-3-methylbutanoate hydrochloride
CID 71332524
Ethyl 3-amino-2,2-dimethylbutanoate hydrochloride
CID 145874747
Einecs 213-070-4
CID 101911
Ethyl 3-amino-4-methylpentanoate
CID 12859677
(S)-2-ethylbutyl 2-aminopropanoate
CID 44225945
Ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
Ethyl 2-amino-3-methylpentanoate
CID 559606
(S)-3-Amino-4-methylpentanoic acid ethyl ester
CID 10844683
ethyl (2S,3R)-2-amino-3-methylpentanoate
CID 6453391

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-amino-2-ethylbutanoate?
The IUPAC name of ethyl (2S,3S)-3-amino-2-ethylbutanoate (CID 102230163) is ethyl (2S,3S)-3-amino-2-ethylbutanoate.
What is the SMILES notation for ethyl (2S,3S)-3-amino-2-ethylbutanoate?
The canonical SMILES for ethyl (2S,3S)-3-amino-2-ethylbutanoate is CCOC(=O)[C@@H](CC)[C@H](C)N.
What is the InChIKey of ethyl (2S,3S)-3-amino-2-ethylbutanoate?
The InChIKey is GRJFDIMXRAVHCR-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-7(6(3)9)8(10)11-5-2/h6-7H,4-5,9H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-amino-2-ethylbutanoate?
ethyl (2S,3S)-3-amino-2-ethylbutanoate has a molecular weight of 159.23 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-amino-2-ethylbutanoate is sourced from PubChem (CID 102230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).