tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate

C26H30N2O6 — CID 54690946

IUPACtert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate
SMILESCCC(c1cccc(N(C(=O)OC(C)(C)C)C(=O)C(C)N)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H30N2O6/c1-6-18(21-22(29)19-12-7-8-13-20(19)33-24(21)31)16-10-9-11-17(14-16)28(23(30)15(2)27)25(32)34-26(3,4)5/h7-15,18,29H,6,27H2,1-5H3
InChIKeyRGFFSVWOGSTBCL-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate

tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate (PubChem CID 54690946) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate
PubChem CID54690946
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nametert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate
SMILESCCC(c1cccc(N(C(=O)OC(C)(C)C)C(=O)C(C)N)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H30N2O6/c1-6-18(21-22(29)19-12-7-8-13-20(19)33-24(21)31)16-10-9-11-17(14-16)28(23(30)15(2)27)25(32)34-26(3,4)5/h7-15,18,29H,6,27H2,1-5H3
InChIKeyRGFFSVWOGSTBCL-UHFFFAOYSA-N
XLogP4.66
TPSA123.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate
CID 54689027
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate
CID 57374998
4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
CID 87581664
4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
CID 54728306
3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92643552
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide
CID 54704336
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate (CID 54690946) is tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate is CCC(c1cccc(N(C(=O)OC(C)(C)C)C(=O)C(C)N)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate?
The InChIKey is RGFFSVWOGSTBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-6-18(21-22(29)19-12-7-8-13-20(19)33-24(21)31)16-10-9-11-17(14-16)28(23(30)15(2)27)25(32)34-26(3,4)5/h7-15,18,29H,6,27H2,1-5H3.
What are the key properties of tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate?
tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate has a molecular weight of 466.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate is sourced from PubChem (CID 54690946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).