(3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one

C8H17NO2 — CID 89043198

IUPAC(3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one
SMILESCCO[C@@H](C)[C@H](C)C(=O)CN
InChIInChI=1S/C8H17NO2/c1-4-11-7(3)6(2)8(10)5-9/h6-7H,4-5,9H2,1-3H3/t6-,7-/m0/s1
InChIKeyHSLZLOYROVGMLI-BQBZGAKWSA-N
MW159.23 g/mol
LogP0.58
Rot. Bonds5

About (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one

(3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one (PubChem CID 89043198) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name(3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one
PubChem CID89043198
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one
SMILESCCO[C@@H](C)[C@H](C)C(=O)CN
InChIInChI=1S/C8H17NO2/c1-4-11-7(3)6(2)8(10)5-9/h6-7H,4-5,9H2,1-3H3/t6-,7-/m0/s1
InChIKeyHSLZLOYROVGMLI-BQBZGAKWSA-N
XLogP0.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-4-butyl-3-methyloctan-2-one
CID 142121996
ethyl 2-amino-3-ethoxybutanoate
CID 163483403
(2S)-2-amino-3-ethoxybutanoic acid
CID 22301551
2-[(4-amino-3-oxobutan-2-yl)oxymethoxy]pentan-3-one
CID 159026547
(2S)-3-ethoxybutan-2-amine
CID 64712582
2,3-diethoxybutane;ethane-1,2-diol
CID 158153184
1,3-diaminobutan-2-one
CID 18683672
1-amino-3-methylpentan-2-one;hydrochloride
CID 154878698
2-ethoxy-6-methylheptan-3-one
CID 64539848
carbonic acid;1,1-diethoxyethane
CID 87827362
ethanamine;1-ethoxyethanol
CID 20501270
amino 2-ethoxypropanoate
CID 87914402

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one?
The IUPAC name of (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one (CID 89043198) is (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one.
What is the SMILES notation for (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one?
The canonical SMILES for (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one is CCO[C@@H](C)[C@H](C)C(=O)CN.
What is the InChIKey of (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one?
The InChIKey is HSLZLOYROVGMLI-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-11-7(3)6(2)8(10)5-9/h6-7H,4-5,9H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one?
(3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one has a molecular weight of 159.23 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one is sourced from PubChem (CID 89043198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).