(4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate

C24H25N3O5 — CID 59544807

IUPAC(4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESNc1ccc(COC(=O)N[C@H](CCO)c2ccc(C(=O)Nc3ccccc3O)cc2)cc1
InChIInChI=1S/C24H25N3O5/c25-19-11-5-16(6-12-19)15-32-24(31)27-20(13-14-28)17-7-9-18(10-8-17)23(30)26-21-3-1-2-4-22(21)29/h1-12,20,28-29H,13-15,25H2,(H,26,30)(H,27,31)/t20-/m1/s1
InChIKeyMZJUJSLOLOEBQR-HXUWFJFHSA-N
MW435.48 g/mol
LogP3.58
Rot. Bonds8

About (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate

(4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate (PubChem CID 59544807) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Name(4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate
PubChem CID59544807
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESNc1ccc(COC(=O)N[C@H](CCO)c2ccc(C(=O)Nc3ccccc3O)cc2)cc1
InChIInChI=1S/C24H25N3O5/c25-19-11-5-16(6-12-19)15-32-24(31)27-20(13-14-28)17-7-9-18(10-8-17)23(30)26-21-3-1-2-4-22(21)29/h1-12,20,28-29H,13-15,25H2,(H,26,30)(H,27,31)/t20-/m1/s1
InChIKeyMZJUJSLOLOEBQR-HXUWFJFHSA-N
XLogP3.58
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 59544722
(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
CID 59544622
N-(2-aminophenyl)-4-[3-hydroxy-1-(2-phenylethylcarbamoylamino)propyl]benzamide
CID 67421828
benzyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 59985516
benzyl N-[1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 20758955
N-[2-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzamide
CID 101277605
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
hydroxy-oxo-[3-phenyl-3-(phenylmethoxycarbonylamino)propoxy]phosphanium
CID 172826308
N-(2-hydroxyphenyl)-4-(pyridin-4-ylmethoxy)benzamide
CID 34954288

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate?
The IUPAC name of (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate (CID 59544807) is (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate.
What is the SMILES notation for (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate?
The canonical SMILES for (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate is Nc1ccc(COC(=O)N[C@H](CCO)c2ccc(C(=O)Nc3ccccc3O)cc2)cc1.
What is the InChIKey of (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate?
The InChIKey is MZJUJSLOLOEBQR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N3O5/c25-19-11-5-16(6-12-19)15-32-24(31)27-20(13-14-28)17-7-9-18(10-8-17)23(30)26-21-3-1-2-4-22(21)29/h1-12,20,28-29H,13-15,25H2,(H,26,30)(H,27,31)/t20-/m1/s1.
What are the key properties of (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate?
(4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate has a molecular weight of 435.48 g/mol, XLogP of 3.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate is sourced from PubChem (CID 59544807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).