3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea

C26H31N3O3 — CID 54492238

IUPAC3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
SMILESCOc1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C26H31N3O3/c1-29(22-11-7-4-8-12-22)26(31)28-24(17-20-9-5-3-6-10-20)25(30)19-27-18-21-13-15-23(32-2)16-14-21/h3-16,24-25,27,30H,17-19H2,1-2H3,(H,28,31)/t24-,25+/m0/s1
InChIKeyXWNTUVRWXMXMBP-LOSJGSFVSA-N
MW433.55 g/mol
LogP3.60
Rot. Bonds10

About 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea

3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea (PubChem CID 54492238) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
PubChem CID54492238
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
SMILESCOc1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C26H31N3O3/c1-29(22-11-7-4-8-12-22)26(31)28-24(17-20-9-5-3-6-10-20)25(30)19-27-18-21-13-15-23(32-2)16-14-21/h3-16,24-25,27,30H,17-19H2,1-2H3,(H,28,31)/t24-,25+/m0/s1
InChIKeyXWNTUVRWXMXMBP-LOSJGSFVSA-N
XLogP3.60
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea
CID 67677545
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70143955
3-[(4-methoxyphenyl)methylamino]-N-methyl-N-phenylpropanamide
CID 109022468
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide
CID 67677596
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
CID 68607462
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608069

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea (CID 54492238) is 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea is COc1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea?
The InChIKey is XWNTUVRWXMXMBP-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-29(22-11-7-4-8-12-22)26(31)28-24(17-20-9-5-3-6-10-20)25(30)19-27-18-21-13-15-23(32-2)16-14-21/h3-16,24-25,27,30H,17-19H2,1-2H3,(H,28,31)/t24-,25+/m0/s1.
What are the key properties of 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea?
3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea has a molecular weight of 433.55 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea is sourced from PubChem (CID 54492238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).