3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione

C9H13NO3 — CID 130739530

IUPAC3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC[C@H](C)C(N)c1c(O)c(=O)c1=O
InChIInChI=1S/C9H13NO3/c1-3-4(2)6(10)5-7(11)9(13)8(5)12/h4,6,11H,3,10H2,1-2H3/t4-,6?/m0/s1
InChIKeyTZVNDQIHAKZSAO-VKZKZBKNSA-N
MW183.21 g/mol
LogP0.03
Rot. Bonds3

About 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 130739530) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID130739530
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC[C@H](C)C(N)c1c(O)c(=O)c1=O
InChIInChI=1S/C9H13NO3/c1-3-4(2)6(10)5-7(11)9(13)8(5)12/h4,6,11H,3,10H2,1-2H3/t4-,6?/m0/s1
InChIKeyTZVNDQIHAKZSAO-VKZKZBKNSA-N
XLogP0.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
CID 86025532
3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 102244081
2-butan-2-yl-3-hydroxycycloprop-2-en-1-one
CID 139899713
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol
CID 171219341
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
CID 171272056
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
CID 171272057
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219342
(1S)-1-(2,6-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171217454
(1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride
CID 171230095
1-(4-fluoro-2,6-dimethylphenyl)-2-methylbutan-1-amine
CID 106877205
4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
CID 171232746
4-[(1R)-1-amino-2-methylbutyl]naphthalen-1-ol
CID 171208917

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 130739530) is 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione is CC[C@H](C)C(N)c1c(O)c(=O)c1=O.
What is the InChIKey of 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is TZVNDQIHAKZSAO-VKZKZBKNSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4(2)6(10)5-7(11)9(13)8(5)12/h4,6,11H,3,10H2,1-2H3/t4-,6?/m0/s1.
What are the key properties of 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 183.21 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 130739530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).