methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate

C20H25NO3 — CID 102339823

IUPACmethyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)C(NC(c1ccccc1)c1ccccc1)C(O)C(C)C
InChIInChI=1S/C20H25NO3/c1-14(2)19(22)18(20(23)24-3)21-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17-19,21-22H,1-3H3
InChIKeySKWFTDPYBDXTJG-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.92
Rot. Bonds7

About methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate

methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate (PubChem CID 102339823) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
PubChem CID102339823
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)C(NC(c1ccccc1)c1ccccc1)C(O)C(C)C
InChIInChI=1S/C20H25NO3/c1-14(2)19(22)18(20(23)24-3)21-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17-19,21-22H,1-3H3
InChIKeySKWFTDPYBDXTJG-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(benzhydrylamino)-3-methylbutanamide
CID 54455149
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl (2S)-2-[[(4-hydroxyphenyl)-phenylmethyl]amino]propanoate
CID 43723711
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
CID 93043992
methyl 2-hydroxy-2-[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]acetate
CID 139837903
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate
CID 60722411
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate (CID 102339823) is methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate is COC(=O)C(NC(c1ccccc1)c1ccccc1)C(O)C(C)C.
What is the InChIKey of methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate?
The InChIKey is SKWFTDPYBDXTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14(2)19(22)18(20(23)24-3)21-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17-19,21-22H,1-3H3.
What are the key properties of methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate?
methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate has a molecular weight of 327.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 102339823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).