ethyl (3S)-3-acetamidobutanoate

C8H15NO3 — CID 10678795

IUPACethyl (3S)-3-acetamidobutanoate
SMILESCCOC(=O)C[C@H](C)NC(C)=O
InChIInChI=1S/C8H15NO3/c1-4-12-8(11)5-6(2)9-7(3)10/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyJQGFASTXESCOHX-LURJTMIESA-N
MW173.21 g/mol
LogP0.46
Rot. Bonds4

About ethyl (3S)-3-acetamidobutanoate

ethyl (3S)-3-acetamidobutanoate (PubChem CID 10678795) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl (3S)-3-acetamidobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-acetamidobutanoate
PubChem CID10678795
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl (3S)-3-acetamidobutanoate
SMILESCCOC(=O)C[C@H](C)NC(C)=O
InChIInChI=1S/C8H15NO3/c1-4-12-8(11)5-6(2)9-7(3)10/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyJQGFASTXESCOHX-LURJTMIESA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-acetamidobutanoate?
The IUPAC name of ethyl (3S)-3-acetamidobutanoate (CID 10678795) is ethyl (3S)-3-acetamidobutanoate.
What is the SMILES notation for ethyl (3S)-3-acetamidobutanoate?
The canonical SMILES for ethyl (3S)-3-acetamidobutanoate is CCOC(=O)C[C@H](C)NC(C)=O.
What is the InChIKey of ethyl (3S)-3-acetamidobutanoate?
The InChIKey is JQGFASTXESCOHX-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-12-8(11)5-6(2)9-7(3)10/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1.
What are the key properties of ethyl (3S)-3-acetamidobutanoate?
ethyl (3S)-3-acetamidobutanoate has a molecular weight of 173.21 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-acetamidobutanoate is sourced from PubChem (CID 10678795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).