ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate

C16H30N2O4 — CID 20586261

IUPACethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](N)[C@H]([C@@H](NC(C)=O)C(CC)CC)[C@@H]1O
InChIInChI=1S/C16H30N2O4/c1-5-10(6-2)14(18-9(4)19)13-12(17)8-11(15(13)20)16(21)22-7-3/h10-15,20H,5-8,17H2,1-4H3,(H,18,19)/t11-,12+,13+,14-,15+/m0/s1
InChIKeyUQZNEAYNARTMLP-VYDRJRHOSA-N
MW314.43 g/mol
LogP0.81
Rot. Bonds7

About ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate

ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate (PubChem CID 20586261) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate
PubChem CID20586261
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nameethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](N)[C@H]([C@@H](NC(C)=O)C(CC)CC)[C@@H]1O
InChIInChI=1S/C16H30N2O4/c1-5-10(6-2)14(18-9(4)19)13-12(17)8-11(15(13)20)16(21)22-7-3/h10-15,20H,5-8,17H2,1-4H3,(H,18,19)/t11-,12+,13+,14-,15+/m0/s1
InChIKeyUQZNEAYNARTMLP-VYDRJRHOSA-N
XLogP0.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate (CID 20586261) is ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H](N)[C@H]([C@@H](NC(C)=O)C(CC)CC)[C@@H]1O.
What is the InChIKey of ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate?
The InChIKey is UQZNEAYNARTMLP-VYDRJRHOSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-5-10(6-2)14(18-9(4)19)13-12(17)8-11(15(13)20)16(21)22-7-3/h10-15,20H,5-8,17H2,1-4H3,(H,18,19)/t11-,12+,13+,14-,15+/m0/s1.
What are the key properties of ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate?
ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 20586261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).