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

C20H26N2O7 — CID 164624600

IUPACtert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C20H26N2O7/c1-10(2)8-13(21-19(27)29-20(3,4)5)17(25)22-15-16(24)12-7-6-11(23)9-14(12)28-18(15)26/h6-7,9-10,13,23-24H,8H2,1-5H3,(H,21,27)(H,22,25)/t13-/m0/s1
InChIKeyQNVIBTQCZJTMNA-ZDUSSCGKSA-N
MW406.44 g/mol
LogP3.08
Rot. Bonds5

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

tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 164624600) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID164624600
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Nametert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C20H26N2O7/c1-10(2)8-13(21-19(27)29-20(3,4)5)17(25)22-15-16(24)12-7-6-11(23)9-14(12)28-18(15)26/h6-7,9-10,13,23-24H,8H2,1-5H3,(H,21,27)(H,22,25)/t13-/m0/s1
InChIKeyQNVIBTQCZJTMNA-ZDUSSCGKSA-N
XLogP3.08
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 129275101
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate
CID 22823403
(4,7-dihydroxy-2-oxochromen-3-yl)carbamic acid
CID 123577970
tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 87358516
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 164624600) is tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QNVIBTQCZJTMNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-10(2)8-13(21-19(27)29-20(3,4)5)17(25)22-15-16(24)12-7-6-11(23)9-14(12)28-18(15)26/h6-7,9-10,13,23-24H,8H2,1-5H3,(H,21,27)(H,22,25)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 406.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 164624600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).