tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C21H28N2O7 — CID 129275101

IUPACtert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1c(O)ccc2c(O)c(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c(=O)oc12
InChIInChI=1S/C21H28N2O7/c1-10(2)9-13(22-20(28)30-21(4,5)6)18(26)23-15-16(25)12-7-8-14(24)11(3)17(12)29-19(15)27/h7-8,10,13,24-25H,9H2,1-6H3,(H,22,28)(H,23,26)
InChIKeyFKEXKPBKHDFWJZ-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 129275101) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID129275101
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Nametert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1c(O)ccc2c(O)c(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c(=O)oc12
InChIInChI=1S/C21H28N2O7/c1-10(2)9-13(22-20(28)30-21(4,5)6)18(26)23-15-16(25)12-7-8-14(24)11(3)17(12)29-19(15)27/h7-8,10,13,24-25H,9H2,1-6H3,(H,22,28)(H,23,26)
InChIKeyFKEXKPBKHDFWJZ-UHFFFAOYSA-N
XLogP3.39
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 164624600
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
(4-butyl-8-methyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3725541
(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3479441
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 129275101) is tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1c(O)ccc2c(O)c(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c(=O)oc12.
What is the InChIKey of tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FKEXKPBKHDFWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-10(2)9-13(22-20(28)30-21(4,5)6)18(26)23-15-16(25)12-7-8-14(24)11(3)17(12)29-19(15)27/h7-8,10,13,24-25H,9H2,1-6H3,(H,22,28)(H,23,26).
What are the key properties of tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 420.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 129275101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).