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

C9H13NO3 — CID 102244081

IUPAC3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)C[C@H](N)c1c(O)c(=O)c1=O
InChIInChI=1S/C9H13NO3/c1-4(2)3-5(10)6-7(11)9(13)8(6)12/h4-5,11H,3,10H2,1-2H3/t5-/m0/s1
InChIKeyHRZRACDMJWXWHO-YFKPBYRVSA-N
MW183.21 g/mol
LogP0.03
Rot. Bonds3

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

3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 102244081) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID102244081
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)C[C@H](N)c1c(O)c(=O)c1=O
InChIInChI=1S/C9H13NO3/c1-4(2)3-5(10)6-7(11)9(13)8(6)12/h4-5,11H,3,10H2,1-2H3/t5-/m0/s1
InChIKeyHRZRACDMJWXWHO-YFKPBYRVSA-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
(1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine
CID 28525663
3-[(1R)-1-amino-3-methylbutyl]-2,4,6-tribromophenol
CID 131530626
2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid
CID 171258221
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256863
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171258673
2-butan-2-yl-3-hydroxycycloprop-2-en-1-one
CID 139899713
4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride
CID 171224632

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 102244081) is 3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione is CC(C)C[C@H](N)c1c(O)c(=O)c1=O.
What is the InChIKey of 3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is HRZRACDMJWXWHO-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4(2)3-5(10)6-7(11)9(13)8(6)12/h4-5,11H,3,10H2,1-2H3/t5-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(1S)-1-amino-3-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-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 102244081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).