tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate

C31H39N3O6 — CID 174399195

IUPACtert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate
SMILESCC(C)CN(CC(O)C(=O)OC(C)(C)C)C(=O)NC(O)(Cc1ccc(-c2cccc3ccccc23)cc1)C(N)=O
InChIInChI=1S/C31H39N3O6/c1-20(2)18-34(19-26(35)27(36)40-30(3,4)5)29(38)33-31(39,28(32)37)17-21-13-15-23(16-14-21)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,20,26,35,39H,17-19H2,1-5H3,(H2,32,37)(H,33,38)
InChIKeyHURKFHDUCPYTFD-UHFFFAOYSA-N
MW549.67 g/mol
LogP3.59
Rot. Bonds10

About tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate

tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate (PubChem CID 174399195) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate
PubChem CID174399195
Molecular FormulaC31H39N3O6
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC Nametert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate
SMILESCC(C)CN(CC(O)C(=O)OC(C)(C)C)C(=O)NC(O)(Cc1ccc(-c2cccc3ccccc23)cc1)C(N)=O
InChIInChI=1S/C31H39N3O6/c1-20(2)18-34(19-26(35)27(36)40-30(3,4)5)29(38)33-31(39,28(32)37)17-21-13-15-23(16-14-21)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,20,26,35,39H,17-19H2,1-5H3,(H2,32,37)(H,33,38)
InChIKeyHURKFHDUCPYTFD-UHFFFAOYSA-N
XLogP3.59
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate?
The IUPAC name of tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate (CID 174399195) is tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate is CC(C)CN(CC(O)C(=O)OC(C)(C)C)C(=O)NC(O)(Cc1ccc(-c2cccc3ccccc23)cc1)C(N)=O.
What is the InChIKey of tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate?
The InChIKey is HURKFHDUCPYTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-20(2)18-34(19-26(35)27(36)40-30(3,4)5)29(38)33-31(39,28(32)37)17-21-13-15-23(16-14-21)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,20,26,35,39H,17-19H2,1-5H3,(H2,32,37)(H,33,38).
What are the key properties of tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate?
tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate has a molecular weight of 549.67 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate is sourced from PubChem (CID 174399195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).