tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid

C33H39NO7 — CID 160671580

IUPACtert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@@H]1CC(=O)C(CO)c1ccccc1.O=C(O)C(CO)c1ccccc1
InChIInChI=1S/C24H29NO4.C9H10O3/c1-24(2,3)29-23(28)25-22-18(13-17-11-7-8-12-19(17)22)14-21(27)20(15-26)16-9-5-4-6-10-16;10-6-8(9(11)12)7-4-2-1-3-5-7/h4-12,18,20,22,26H,13-15H2,1-3H3,(H,25,28);1-5,8,10H,6H2,(H,11,12)/t18-,20?,22-;/m1./s1
InChIKeyRMZMXZIFOPCZPJ-HHJWFVPOSA-N
MW561.68 g/mol
LogP5.01
Rot. Bonds9

About tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid

tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid (PubChem CID 160671580) has the molecular formula C33H39NO7 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid
PubChem CID160671580
Molecular FormulaC33H39NO7
Molecular Weight561.68 g/mol
Exact Mass561.27
IUPAC Nametert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@@H]1CC(=O)C(CO)c1ccccc1.O=C(O)C(CO)c1ccccc1
InChIInChI=1S/C24H29NO4.C9H10O3/c1-24(2,3)29-23(28)25-22-18(13-17-11-7-8-12-19(17)22)14-21(27)20(15-26)16-9-5-4-6-10-16;10-6-8(9(11)12)7-4-2-1-3-5-7/h4-12,18,20,22,26H,13-15H2,1-3H3,(H,25,28);1-5,8,10H,6H2,(H,11,12)/t18-,20?,22-;/m1./s1
InChIKeyRMZMXZIFOPCZPJ-HHJWFVPOSA-N
XLogP5.01
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 160671581
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(2R)-2-[[(2S)-2-phenylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292738
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
3-hydroxy-N-[(2S)-1-(methylamino)-2,3-dihydro-1H-inden-2-yl]-2-phenylpropanamide
CID 130292861
tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529
tert-butyl N-[(1R,2R)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164603518
3-benzyl-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 66922461
(2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 158948041
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 170945283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid?
The IUPAC name of tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid (CID 160671580) is tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@@H]1CC(=O)C(CO)c1ccccc1.O=C(O)C(CO)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid?
The InChIKey is RMZMXZIFOPCZPJ-HHJWFVPOSA-N. The full InChI is InChI=1S/C24H29NO4.C9H10O3/c1-24(2,3)29-23(28)25-22-18(13-17-11-7-8-12-19(17)22)14-21(27)20(15-26)16-9-5-4-6-10-16;10-6-8(9(11)12)7-4-2-1-3-5-7/h4-12,18,20,22,26H,13-15H2,1-3H3,(H,25,28);1-5,8,10H,6H2,(H,11,12)/t18-,20?,22-;/m1./s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid?
tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid has a molecular weight of 561.68 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid is sourced from PubChem (CID 160671580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).