benzhydryl (2S)-2-hydroxy-4-methylpentanoate

C19H22O3 — CID 10266710

IUPACbenzhydryl (2S)-2-hydroxy-4-methylpentanoate
SMILESCC(C)C[C@H](O)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O3/c1-14(2)13-17(20)19(21)22-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18,20H,13H2,1-2H3/t17-/m0/s1
InChIKeyTXWNBOSKRNQVIC-KRWDZBQOSA-N
MW298.38 g/mol
LogP3.73
Rot. Bonds6

About benzhydryl (2S)-2-hydroxy-4-methylpentanoate

benzhydryl (2S)-2-hydroxy-4-methylpentanoate (PubChem CID 10266710) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is benzhydryl (2S)-2-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-2-hydroxy-4-methylpentanoate
PubChem CID10266710
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namebenzhydryl (2S)-2-hydroxy-4-methylpentanoate
SMILESCC(C)C[C@H](O)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O3/c1-14(2)13-17(20)19(21)22-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18,20H,13H2,1-2H3/t17-/m0/s1
InChIKeyTXWNBOSKRNQVIC-KRWDZBQOSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzhydryl 2,2-dihydroxyacetate
CID 11076121
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate
CID 87171732
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl (2R)-2-chloropropanoate
CID 14524946
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl acetate;hydrazine
CID 122610283
1-phenylethyl 2-amino-4-methylpentanoate
CID 61277659
benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate
CID 129250544
benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-2-hydroxy-4-methylpentanoate?
The IUPAC name of benzhydryl (2S)-2-hydroxy-4-methylpentanoate (CID 10266710) is benzhydryl (2S)-2-hydroxy-4-methylpentanoate.
What is the SMILES notation for benzhydryl (2S)-2-hydroxy-4-methylpentanoate?
The canonical SMILES for benzhydryl (2S)-2-hydroxy-4-methylpentanoate is CC(C)C[C@H](O)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S)-2-hydroxy-4-methylpentanoate?
The InChIKey is TXWNBOSKRNQVIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22O3/c1-14(2)13-17(20)19(21)22-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18,20H,13H2,1-2H3/t17-/m0/s1.
What are the key properties of benzhydryl (2S)-2-hydroxy-4-methylpentanoate?
benzhydryl (2S)-2-hydroxy-4-methylpentanoate has a molecular weight of 298.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-2-hydroxy-4-methylpentanoate is sourced from PubChem (CID 10266710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).