benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate

C19H22O3 — CID 102173872

IUPACbenzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C19H22O3/c1-15(18(20)13-12-16-8-4-2-5-9-16)19(21)22-14-17-10-6-3-7-11-17/h2-11,15,18,20H,12-14H2,1H3/t15-,18-/m0/s1
InChIKeyOHVITFOFTGIRAP-YJBOKZPZSA-N
MW298.38 g/mol
LogP3.36
Rot. Bonds7

About benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate

benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate (PubChem CID 102173872) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
PubChem CID102173872
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namebenzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C19H22O3/c1-15(18(20)13-12-16-8-4-2-5-9-16)19(21)22-14-17-10-6-3-7-11-17/h2-11,15,18,20H,12-14H2,1H3/t15-,18-/m0/s1
InChIKeyOHVITFOFTGIRAP-YJBOKZPZSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 101265644
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
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benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
CID 56996199
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
benzyl (2S)-2-aminopropanoate
CID 726858
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
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CID 132511373

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate?
The IUPAC name of benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate (CID 102173872) is benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate?
The canonical SMILES for benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate is C[C@H](C(=O)OCc1ccccc1)[C@@H](O)CCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate?
The InChIKey is OHVITFOFTGIRAP-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H22O3/c1-15(18(20)13-12-16-8-4-2-5-9-16)19(21)22-14-17-10-6-3-7-11-17/h2-11,15,18,20H,12-14H2,1H3/t15-,18-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate?
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate has a molecular weight of 298.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 102173872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).