methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate

C21H27NO3 — CID 134949510

IUPACmethyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate
SMILESCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)C(C)(C)C
InChIInChI=1S/C21H27NO3/c1-21(2,3)19(23)18(20(24)25-4)22-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-19,22-23H,1-4H3/t18-,19-/m0/s1
InChIKeyWZWDTGXNQUEXKP-OALUTQOASA-N
MW341.45 g/mol
LogP3.31
Rot. Bonds6

About methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate

methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate (PubChem CID 134949510) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate
PubChem CID134949510
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate
SMILESCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)C(C)(C)C
InChIInChI=1S/C21H27NO3/c1-21(2,3)19(23)18(20(24)25-4)22-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-19,22-23H,1-4H3/t18-,19-/m0/s1
InChIKeyWZWDTGXNQUEXKP-OALUTQOASA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-leucine,n-(triphenylmethyl)-
CID 270298
3-Hydroxy-4-(4-nonyl-benzylamino)-butyric acid
CID 10308738
N-Benzyl-L-serine, methyl ester
CID 11790456
N,N-Dibenzyl-L-serine methyl ester
CID 16217031
methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
CID 13483447
L-Phenylalanine, N-(phenylmethyl)-
CID 11832004
N-(Triphenylmethyl)-L-serine methyl ester
CID 7128367
dl-Phenylalanine, N-benzyl-
CID 561297
Trityl-l-leucine
CID 7292274
Methyl 3-hydroxy-2-(tritylamino)propanoate
CID 279018
Ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate
CID 90725527
(2S)-2-benzyl-3,3,3-trifluoro-2-[[(1R)-2-methoxy-1-phenylethyl]amino]propanoic acid
CID 101959272

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate?
The IUPAC name of methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate (CID 134949510) is methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate is COC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate?
The InChIKey is WZWDTGXNQUEXKP-OALUTQOASA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2,3)19(23)18(20(24)25-4)22-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-19,22-23H,1-4H3/t18-,19-/m0/s1.
What are the key properties of methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate?
methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate has a molecular weight of 341.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate is sourced from PubChem (CID 134949510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).