2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone

C22H30N2O2 — CID 118243405

IUPAC2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(=O)c1ccccc1
InChIInChI=1S/C22H30N2O2/c1-17(2)14-23-15-22(26)20(13-18-9-5-3-6-10-18)24-16-21(25)19-11-7-4-8-12-19/h3-12,17,20,22-24,26H,13-16H2,1-2H3/t20-,22+/m0/s1
InChIKeyLEKSIXLKOGIMAD-RBBKRZOGSA-N
MW354.49 g/mol
LogP2.68
Rot. Bonds11

About 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone

2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone (PubChem CID 118243405) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone
PubChem CID118243405
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(=O)c1ccccc1
InChIInChI=1S/C22H30N2O2/c1-17(2)14-23-15-22(26)20(13-18-9-5-3-6-10-18)24-16-21(25)19-11-7-4-8-12-19/h3-12,17,20,22-24,26H,13-16H2,1-2H3/t20-,22+/m0/s1
InChIKeyLEKSIXLKOGIMAD-RBBKRZOGSA-N
XLogP2.68
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone with MolForge

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Related Compounds

[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate
CID 138631491
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
CID 142112091
1-phenyl-2-(1-phenylpropan-2-ylamino)ethanone;hydrochloride
CID 12910708
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
CID 57098350
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413
2-benzyl-N-(2-methylpropyl)-3-phenylpropan-1-amine
CID 63496022
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 167012092
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone?
The IUPAC name of 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone (CID 118243405) is 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone.
What is the SMILES notation for 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone?
The canonical SMILES for 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone is CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(=O)c1ccccc1.
What is the InChIKey of 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone?
The InChIKey is LEKSIXLKOGIMAD-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-17(2)14-23-15-22(26)20(13-18-9-5-3-6-10-18)24-16-21(25)19-11-7-4-8-12-19/h3-12,17,20,22-24,26H,13-16H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone?
2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone has a molecular weight of 354.49 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone is sourced from PubChem (CID 118243405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).