ethyl (3R)-3-(butanoylamino)-4-methylpentanoate

C12H23NO3 — CID 102302423

IUPACethyl (3R)-3-(butanoylamino)-4-methylpentanoate
SMILESCCCC(=O)N[C@H](CC(=O)OCC)C(C)C
InChIInChI=1S/C12H23NO3/c1-5-7-11(14)13-10(9(3)4)8-12(15)16-6-2/h9-10H,5-8H2,1-4H3,(H,13,14)/t10-/m1/s1
InChIKeyWDUTWZXLERKNAF-SNVBAGLBSA-N
MW229.32 g/mol
LogP1.88
Rot. Bonds7

About ethyl (3R)-3-(butanoylamino)-4-methylpentanoate

ethyl (3R)-3-(butanoylamino)-4-methylpentanoate (PubChem CID 102302423) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl (3R)-3-(butanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(butanoylamino)-4-methylpentanoate
PubChem CID102302423
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl (3R)-3-(butanoylamino)-4-methylpentanoate
SMILESCCCC(=O)N[C@H](CC(=O)OCC)C(C)C
InChIInChI=1S/C12H23NO3/c1-5-7-11(14)13-10(9(3)4)8-12(15)16-6-2/h9-10H,5-8H2,1-4H3,(H,13,14)/t10-/m1/s1
InChIKeyWDUTWZXLERKNAF-SNVBAGLBSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butyl (3S)-3-(butanoylamino)-4-methylpentanoate
CID 102246803
ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate
CID 102302426
ethyl (3S)-3-(butanoylamino)pentanoate
CID 102302420
diethyl 2-(butanoylamino)propanedioate
CID 13130446
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
ethyl 4-(3-methylbutan-2-ylamino)-4-oxobutanoate
CID 60712403
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
3-amino-N-(2-methylpentan-3-yl)propanamide
CID 61472687
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
ethyl 5-(butanoylamino)pentanoate
CID 131842627

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(butanoylamino)-4-methylpentanoate?
The IUPAC name of ethyl (3R)-3-(butanoylamino)-4-methylpentanoate (CID 102302423) is ethyl (3R)-3-(butanoylamino)-4-methylpentanoate.
What is the SMILES notation for ethyl (3R)-3-(butanoylamino)-4-methylpentanoate?
The canonical SMILES for ethyl (3R)-3-(butanoylamino)-4-methylpentanoate is CCCC(=O)N[C@H](CC(=O)OCC)C(C)C.
What is the InChIKey of ethyl (3R)-3-(butanoylamino)-4-methylpentanoate?
The InChIKey is WDUTWZXLERKNAF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-7-11(14)13-10(9(3)4)8-12(15)16-6-2/h9-10H,5-8H2,1-4H3,(H,13,14)/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-(butanoylamino)-4-methylpentanoate?
ethyl (3R)-3-(butanoylamino)-4-methylpentanoate has a molecular weight of 229.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(butanoylamino)-4-methylpentanoate is sourced from PubChem (CID 102302423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).