tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate

C26H34N6O4 — CID 11466067

IUPACtert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOc1cccc(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)OC(C)(C)C)nc(N(C)C)n2)c1
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-22(34)21(15-17-10-12-19(33)13-11-17)28-24-29-23(30-25(31-24)32(4)5)27-16-18-8-7-9-20(14-18)35-6/h7-14,21,33H,15-16H2,1-6H3,(H2,27,28,29,30,31)/t21-/m0/s1
InChIKeyVWMHFPHWURJVQJ-NRFANRHFSA-N
MW494.60 g/mol
LogP3.63
Rot. Bonds10

About tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate

tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 11466067) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID11466067
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Nametert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOc1cccc(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)OC(C)(C)C)nc(N(C)C)n2)c1
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-22(34)21(15-17-10-12-19(33)13-11-17)28-24-29-23(30-25(31-24)32(4)5)27-16-18-8-7-9-20(14-18)35-6/h7-14,21,33H,15-16H2,1-6H3,(H2,27,28,29,30,31)/t21-/m0/s1
InChIKeyVWMHFPHWURJVQJ-NRFANRHFSA-N
XLogP3.63
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
N-[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]hydroxylamine
CID 134108535
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
6-N-ethyl-2-N,2-N-dimethyl-4-N-[(3-methylphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 80773733
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate (CID 11466067) is tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate is COc1cccc(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)OC(C)(C)C)nc(N(C)C)n2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is VWMHFPHWURJVQJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-26(2,3)36-22(34)21(15-17-10-12-19(33)13-11-17)28-24-29-23(30-25(31-24)32(4)5)27-16-18-8-7-9-20(14-18)35-6/h7-14,21,33H,15-16H2,1-6H3,(H2,27,28,29,30,31)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate?
tert-butyl (2S)-2-[[4-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 494.60 g/mol, XLogP of 3.63, 10 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-(dimethylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 11466067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).