ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate

C14H27NO3 — CID 102302426

IUPACethyl (3S)-3-(butanoylamino)-4-ethylhexanoate
SMILESCCCC(=O)N[C@@H](CC(=O)OCC)C(CC)CC
InChIInChI=1S/C14H27NO3/c1-5-9-13(16)15-12(11(6-2)7-3)10-14(17)18-8-4/h11-12H,5-10H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyUZPYQSSIXNBGBU-LBPRGKRZSA-N
MW257.37 g/mol
LogP2.66
Rot. Bonds9

About ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate

ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate (PubChem CID 102302426) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(butanoylamino)-4-ethylhexanoate
PubChem CID102302426
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameethyl (3S)-3-(butanoylamino)-4-ethylhexanoate
SMILESCCCC(=O)N[C@@H](CC(=O)OCC)C(CC)CC
InChIInChI=1S/C14H27NO3/c1-5-9-13(16)15-12(11(6-2)7-3)10-14(17)18-8-4/h11-12H,5-10H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyUZPYQSSIXNBGBU-LBPRGKRZSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-(butanoylamino)-4-methylpentanoate
CID 102302423
ethyl (3S)-3-(butanoylamino)pentanoate
CID 102302420
ethyl 4-ethyl-3-(methylamino)hexanoate
CID 65236621
butyl (3S)-3-(butanoylamino)-4-methylpentanoate
CID 102246803
diethyl 2-(butanoylamino)propanedioate
CID 13130446
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
N-(1-sulfanylpropyl)butanamide
CID 154492775
diethyl 2-(4-acetyloxybutanoylamino)butanedioate
CID 58975704
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
ethyl 5-(butanoylamino)pentanoate
CID 131842627

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate?
The IUPAC name of ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate (CID 102302426) is ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate.
What is the SMILES notation for ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate?
The canonical SMILES for ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate is CCCC(=O)N[C@@H](CC(=O)OCC)C(CC)CC.
What is the InChIKey of ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate?
The InChIKey is UZPYQSSIXNBGBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-9-13(16)15-12(11(6-2)7-3)10-14(17)18-8-4/h11-12H,5-10H2,1-4H3,(H,15,16)/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate?
ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate has a molecular weight of 257.37 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate is sourced from PubChem (CID 102302426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).