[(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate

C8H17NO3 — CID 18611240

IUPAC[(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C(C)(N)[C@H](C)O
InChIInChI=1S/C8H17NO3/c1-5(10)8(4,9)6(2)12-7(3)11/h5-6,10H,9H2,1-4H3/t5-,6+,8?/m0/s1
InChIKeyIJCZYJSASMLGSE-FWHJPCMOSA-N
MW175.23 g/mol
LogP0.04
Rot. Bonds3

About [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate

[(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate (PubChem CID 18611240) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate
PubChem CID18611240
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name[(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C(C)(N)[C@H](C)O
InChIInChI=1S/C8H17NO3/c1-5(10)8(4,9)6(2)12-7(3)11/h5-6,10H,9H2,1-4H3/t5-,6+,8?/m0/s1
InChIKeyIJCZYJSASMLGSE-FWHJPCMOSA-N
XLogP0.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-2-isopropyl-1,3-propanediol acetate
CID 14391248
(3-Amino-4-hydroxy-3-methylpentan-2-yl) acetate
CID 20043801
Acetic acid;2-amino-2-ethylbutan-1-ol
CID 20365987
(+-)(2R*,3RS,4R*)-3-Amino-3-methyl-2,4-pentanediol acetate
CID 53919029
[(2R,3R)-2-amino-3-hydroxy-2-methylbutyl] acetate
CID 54068174
(2-Amino-3-hydroxy-2-methylbutyl) acetate
CID 54068175
[(2R,3S)-2-amino-3-hydroxy-2-methylbutyl] acetate
CID 56613329
acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol
CID 86741965
(+-)(2R*,3S*)-2-amino-2-methyl-1,3-butanediol acetate
CID 86741966
(+-)(2R*,3R*)-2-amino-2-methyl-1,3-butanediol acetate
CID 86741969
Acetic acid;3-amino-3-methylpentane-2,4-diol
CID 88618172
Acetic acid;2-amino-2-methylbutane-1,3-diol
CID 88618177

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate?
The IUPAC name of [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate (CID 18611240) is [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate.
What is the SMILES notation for [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate?
The canonical SMILES for [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate is CC(=O)O[C@H](C)C(C)(N)[C@H](C)O.
What is the InChIKey of [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate?
The InChIKey is IJCZYJSASMLGSE-FWHJPCMOSA-N. The full InChI is InChI=1S/C8H17NO3/c1-5(10)8(4,9)6(2)12-7(3)11/h5-6,10H,9H2,1-4H3/t5-,6+,8?/m0/s1.
What are the key properties of [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate?
[(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate has a molecular weight of 175.23 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-3-amino-4-hydroxy-3-methylpentan-2-yl] acetate is sourced from PubChem (CID 18611240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).