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

C20H25NO3 — CID 134949508

IUPACmethyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](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/t18-,19+/m0/s1
InChIKeySKWFTDPYBDXTJG-RBUKOAKNSA-N
MW327.42 g/mol
LogP2.92
Rot. Bonds7

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

methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate (PubChem CID 134949508) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
PubChem CID134949508
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](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/t18-,19+/m0/s1
InChIKeySKWFTDPYBDXTJG-RBUKOAKNSA-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

L-leucine,n-(triphenylmethyl)-
CID 270298
3-Hydroxy-4-(4-nonyl-benzylamino)-butyric acid
CID 10308738
(2S)-2-(benzylamino)-3-hydroxypropanoic acid
CID 853606
N-Benzyl-L-serine, methyl ester
CID 11790456
n-Benzylleucine
CID 225947
N,N-Dibenzyl-L-serine methyl ester
CID 16217031
2-(Benzylamino)-3-cyclohexylpropanoic acid
CID 80401677
methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
CID 13483447
(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester
CID 10710179
L-Phenylalanine, N-(phenylmethyl)-
CID 11832004
N-Benzyl-L-leucine
CID 12430917
N-(Triphenylmethyl)-L-serine methyl ester
CID 7128367

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate (CID 134949508) is methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate is COC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)C(C)C.
What is the InChIKey of methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate?
The InChIKey is SKWFTDPYBDXTJG-RBUKOAKNSA-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/t18-,19+/m0/s1.
What are the key properties of methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate?
methyl (2S,3R)-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 (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 134949508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).