tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate

C25H28N2O6 — CID 54689025

IUPACtert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate
SMILESCC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
InChIKeyQUQQVMVIWCUYFV-KRWDZBQOSA-N
MW452.51 g/mol
LogP4.50
Rot. Bonds6

About tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate (PubChem CID 54689025) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate
PubChem CID54689025
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Nametert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate
SMILESCC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
InChIKeyQUQQVMVIWCUYFV-KRWDZBQOSA-N
XLogP4.50
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate (CID 54689025) is tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate is CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is QUQQVMVIWCUYFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1.
What are the key properties of tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 452.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 54689025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).