[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid

C26H30N2O4 — CID 91507755

IUPAC[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1cccc(CNC[C@@H](O)C(Cc2ccccc2)(Cc2ccccc2)NC(=O)O)c1
InChIInChI=1S/C26H30N2O4/c1-32-23-14-8-13-22(15-23)18-27-19-24(29)26(28-25(30)31,16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-15,24,27-29H,16-19H2,1H3,(H,30,31)/t24-/m1/s1
InChIKeyORBDTTJAOFPONR-XMMPIXPASA-N
MW434.54 g/mol
LogP3.64
Rot. Bonds11

About [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid

[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 91507755) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID91507755
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1cccc(CNC[C@@H](O)C(Cc2ccccc2)(Cc2ccccc2)NC(=O)O)c1
InChIInChI=1S/C26H30N2O4/c1-32-23-14-8-13-22(15-23)18-27-19-24(29)26(28-25(30)31,16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-15,24,27-29H,16-19H2,1H3,(H,30,31)/t24-/m1/s1
InChIKeyORBDTTJAOFPONR-XMMPIXPASA-N
XLogP3.64
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
CID 172690704
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
methyl 4-hydroxy-5-[(3-methoxyphenyl)methylamino]pentanoate
CID 115123590
ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate
CID 121473132
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
1-cyclopropyl-2-[(3-methoxyphenyl)methylamino]ethanol
CID 63294606
(2R)-N-[(3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 93345240
[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate
CID 142673157
N-[(3,5-dimethylphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 54940038
1-[2-[(3-methoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721134

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid (CID 91507755) is [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid is COc1cccc(CNC[C@@H](O)C(Cc2ccccc2)(Cc2ccccc2)NC(=O)O)c1.
What is the InChIKey of [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is ORBDTTJAOFPONR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30N2O4/c1-32-23-14-8-13-22(15-23)18-27-19-24(29)26(28-25(30)31,16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-15,24,27-29H,16-19H2,1H3,(H,30,31)/t24-/m1/s1.
What are the key properties of [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid?
[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 434.54 g/mol, XLogP of 3.64, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 91507755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).