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

C26H30N2O6 — CID 54689027

IUPACtert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESCCC(c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)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,6H2,1-5H3,(H,27,32)(H,28,30)/t15-,18?/m0/s1
InChIKeyRSAXUMMUTWJKOL-BUSXIPJBSA-N
MW466.53 g/mol
LogP4.89
Rot. Bonds6

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

tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 54689027) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID54689027
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nametert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESCCC(c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)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,6H2,1-5H3,(H,27,32)(H,28,30)/t15-,18?/m0/s1
InChIKeyRSAXUMMUTWJKOL-BUSXIPJBSA-N
XLogP4.89
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate
CID 54690946
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide
CID 54704336
tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 56509967
(2S)-N-dibenzofuran-3-yl-2-[(2,2-diphenylacetyl)amino]propanamide
CID 126008008
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate (CID 54689027) is tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate is CCC(c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is RSAXUMMUTWJKOL-BUSXIPJBSA-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,6H2,1-5H3,(H,27,32)(H,28,30)/t15-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 466.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54689027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).