methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate

C23H29NO3 — CID 134949509

IUPACmethyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C23H29NO3/c1-27-23(26)21(22(25)19-15-9-4-10-16-19)24-20(17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-3,5-8,11-14,19-22,24-25H,4,9-10,15-16H2,1H3/t21-,22+/m0/s1
InChIKeyQPZJSTQIWKJGGV-FCHUYYIVSA-N
MW367.49 g/mol
LogP3.85
Rot. Bonds7

About methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate

methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate (PubChem CID 134949509) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate
PubChem CID134949509
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Namemethyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C23H29NO3/c1-27-23(26)21(22(25)19-15-9-4-10-16-19)24-20(17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-3,5-8,11-14,19-22,24-25H,4,9-10,15-16H2,1H3/t21-,22+/m0/s1
InChIKeyQPZJSTQIWKJGGV-FCHUYYIVSA-N
XLogP3.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

((1S,2S,3R)-1-Benzyl-3-benzylamino-3-benzylcarbamoyl-2-hydroxy-propyl)-carbamic acid tert-butyl ester
CID 462714
L-leucine,n-(triphenylmethyl)-
CID 270298
(3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578285
(3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578286
(3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 57396874
(3-Hydroxy-propylamino)-phenyl-acetic acid ethyl ester
CID 649729
Jomthonic Acid A
CID 59051357
2-(Benzylamino)-3-cyclohexylpropanoic acid
CID 80401677
methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
CID 13483447
tert-butyl N-[(E,2S)-6-[[(3R)-5-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
CID 44380912
tert-butyl N-[(E,2S)-6-[[(3R)-5-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
CID 44381002
(3R,6S,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578336

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate?
The IUPAC name of methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate (CID 134949509) is methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate is COC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)C1CCCCC1.
What is the InChIKey of methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate?
The InChIKey is QPZJSTQIWKJGGV-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H29NO3/c1-27-23(26)21(22(25)19-15-9-4-10-16-19)24-20(17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-3,5-8,11-14,19-22,24-25H,4,9-10,15-16H2,1H3/t21-,22+/m0/s1.
What are the key properties of methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate?
methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate has a molecular weight of 367.49 g/mol, XLogP of 3.85, 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-cyclohexyl-3-hydroxypropanoate is sourced from PubChem (CID 134949509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).