[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate

C8H16N2O3 — CID 174658783

IUPAC[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate
SMILESCCCC(=O)OC[C@](C)(N)C(N)=O
InChIInChI=1S/C8H16N2O3/c1-3-4-6(11)13-5-8(2,10)7(9)12/h3-5,10H2,1-2H3,(H2,9,12)/t8-/m0/s1
InChIKeyAWZIPYAUOFAFHK-QMMMGPOBSA-N
MW188.23 g/mol
LogP-0.47
Rot. Bonds5

About [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate

[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate (PubChem CID 174658783) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate.

Molecular Properties

Compound Name[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate
PubChem CID174658783
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate
SMILESCCCC(=O)OC[C@](C)(N)C(N)=O
InChIInChI=1S/C8H16N2O3/c1-3-4-6(11)13-5-8(2,10)7(9)12/h3-5,10H2,1-2H3,(H2,9,12)/t8-/m0/s1
InChIKeyAWZIPYAUOFAFHK-QMMMGPOBSA-N
XLogP-0.47
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
3-butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493
[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
CID 54115753
calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride
CID 173409723
2,2-dimethyloctyl butanoate
CID 126672367
ethyl butanoate
CID 7762
ethyl (1,2-13C2)butanoate
CID 157463359
2-(15N)azanyl-2-methylbutanamide
CID 10844374
carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane
CID 144687491
2-butanoyloxyethyl butanoate;methane
CID 161018761
[3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate
CID 118263382

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate?
The IUPAC name of [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate (CID 174658783) is [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate.
What is the SMILES notation for [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate?
The canonical SMILES for [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate is CCCC(=O)OC[C@](C)(N)C(N)=O.
What is the InChIKey of [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate?
The InChIKey is AWZIPYAUOFAFHK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-3-4-6(11)13-5-8(2,10)7(9)12/h3-5,10H2,1-2H3,(H2,9,12)/t8-/m0/s1.
What are the key properties of [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate?
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate has a molecular weight of 188.23 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate is sourced from PubChem (CID 174658783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).