tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate

C31H31NO10 — CID 51350694

IUPACtert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H31NO10/c1-31(2,3)42-29(36)20(11-17-9-7-6-8-10-17)32-30(37)41-28-25(38-4)12-18(13-26(28)39-5)23-16-22(35)27-21(34)14-19(33)15-24(27)40-23/h6-10,12-16,20,33-34H,11H2,1-5H3,(H,32,37)/t20-/m0/s1
InChIKeyAQZLBPONYPSGIO-FQEVSTJZSA-N
MW577.59 g/mol
LogP4.93
Rot. Bonds8

About tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate

tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate (PubChem CID 51350694) has the molecular formula C31H31NO10 and a molecular weight of 577.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate
PubChem CID51350694
Molecular FormulaC31H31NO10
Molecular Weight577.59 g/mol
Exact Mass577.19
IUPAC Nametert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H31NO10/c1-31(2,3)42-29(36)20(11-17-9-7-6-8-10-17)32-30(37)41-28-25(38-4)12-18(13-26(28)39-5)23-16-22(35)27-21(34)14-19(33)15-24(27)40-23/h6-10,12-16,20,33-34H,11H2,1-5H3,(H,32,37)/t20-/m0/s1
InChIKeyAQZLBPONYPSGIO-FQEVSTJZSA-N
XLogP4.93
TPSA153.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.59
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 170857733
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one;5-methyl-2-(4-methyl-3-phenylmethoxyphenyl)-7-phenylmethoxychromen-4-one
CID 86755123
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 74977752

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate (CID 51350694) is tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate is COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate?
The InChIKey is AQZLBPONYPSGIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31NO10/c1-31(2,3)42-29(36)20(11-17-9-7-6-8-10-17)32-30(37)41-28-25(38-4)12-18(13-26(28)39-5)23-16-22(35)27-21(34)14-19(33)15-24(27)40-23/h6-10,12-16,20,33-34H,11H2,1-5H3,(H,32,37)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate has a molecular weight of 577.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 51350694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).