2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one

C11H19NO3 — CID 15233267

IUPAC2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one
SMILESCC(C)[C@H](N)C(O)c1c(C(C)(C)O)c1=O
InChIInChI=1S/C11H19NO3/c1-5(2)8(12)10(14)6-7(9(6)13)11(3,4)15/h5,8,10,14-15H,12H2,1-4H3/t8-,10?/m0/s1
InChIKeyDCGQXSYBVRPJGG-PEHGTWAWSA-N
MW213.28 g/mol
LogP0.17
Rot. Bonds4

About 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one

2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one (PubChem CID 15233267) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one.

Molecular Properties

Compound Name2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one
PubChem CID15233267
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one
SMILESCC(C)[C@H](N)C(O)c1c(C(C)(C)O)c1=O
InChIInChI=1S/C11H19NO3/c1-5(2)8(12)10(14)6-7(9(6)13)11(3,4)15/h5,8,10,14-15H,12H2,1-4H3/t8-,10?/m0/s1
InChIKeyDCGQXSYBVRPJGG-PEHGTWAWSA-N
XLogP0.17
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbutan-1-ol
CID 82303464
5-[(1R,2R)-2-amino-1-hydroxy-3-methylbutyl]-1H-pyridin-2-one
CID 131115674
5-[(1S,2S)-2-amino-1-hydroxy-3-methylbutyl]-1H-pyridin-2-one
CID 131145454
(1R,2S)-2-amino-1-(2-bromophenyl)-3-methylbutan-1-ol
CID 95465505
2-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-1-ol
CID 115347554
(1S,2R)-2-amino-1-(5-amino-3-pyridinyl)-3-methylbutan-1-ol
CID 131014604
(3S)-3-amino-2-chloro-4-methylpentan-2-ol
CID 58522331
2-amino-1-(4-chlorophenyl)-3-methylbutan-1-ol
CID 73115423
2-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-ol
CID 82291991
3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
CID 86025532
5-(2-amino-1-hydroxy-3-methylbutyl)-3-ethyl-1,3,4-oxadiazol-2-one
CID 59065720
1-aminopropane-1,2,2-triol
CID 89487611

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one?
The IUPAC name of 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one (CID 15233267) is 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one.
What is the SMILES notation for 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one?
The canonical SMILES for 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one is CC(C)[C@H](N)C(O)c1c(C(C)(C)O)c1=O.
What is the InChIKey of 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one?
The InChIKey is DCGQXSYBVRPJGG-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5(2)8(12)10(14)6-7(9(6)13)11(3,4)15/h5,8,10,14-15H,12H2,1-4H3/t8-,10?/m0/s1.
What are the key properties of 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one?
2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one has a molecular weight of 213.28 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-3-(2-hydroxypropan-2-yl)cycloprop-2-en-1-one is sourced from PubChem (CID 15233267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).