tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate

C28H32ClNO4 — CID 123330590

IUPACtert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(O)OCc1ccccc1
InChIInChI=1S/C28H32ClNO4/c1-28(2,3)34-26(31)18-30-25(27(32)33-19-21-8-5-4-6-9-21)16-20-12-14-22(15-13-20)23-10-7-11-24(29)17-23/h4-15,17,25,27,30,32H,16,18-19H2,1-3H3
InChIKeyQRXXPXCILURUGA-UHFFFAOYSA-N
MW482.02 g/mol
LogP5.38
Rot. Bonds10

About tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate

tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate (PubChem CID 123330590) has the molecular formula C28H32ClNO4 and a molecular weight of 482.02 g/mol. Its IUPAC name is tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate
PubChem CID123330590
Molecular FormulaC28H32ClNO4
Molecular Weight482.02 g/mol
Exact Mass481.20
IUPAC Nametert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(O)OCc1ccccc1
InChIInChI=1S/C28H32ClNO4/c1-28(2,3)34-26(31)18-30-25(27(32)33-19-21-8-5-4-6-9-21)16-20-12-14-22(15-13-20)23-10-7-11-24(29)17-23/h4-15,17,25,27,30,32H,16,18-19H2,1-3H3
InChIKeyQRXXPXCILURUGA-UHFFFAOYSA-N
XLogP5.38
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
CID 141436147
methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158767024
chloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
CID 159151888
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
ethyl (E,4R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 59608250
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142
methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67023671
(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 159992496
tert-butyl N-[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-oxo-4-(propylsulfonylamino)butan-2-yl]carbamate
CID 59607568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate (CID 123330590) is tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate is CC(C)(C)OC(=O)CNC(Cc1ccc(-c2cccc(Cl)c2)cc1)C(O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate?
The InChIKey is QRXXPXCILURUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO4/c1-28(2,3)34-26(31)18-30-25(27(32)33-19-21-8-5-4-6-9-21)16-20-12-14-22(15-13-20)23-10-7-11-24(29)17-23/h4-15,17,25,27,30,32H,16,18-19H2,1-3H3.
What are the key properties of tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate?
tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate has a molecular weight of 482.02 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate is sourced from PubChem (CID 123330590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).