tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate

C20H25N7O3 — CID 58847294

IUPACtert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(O)cc1)NCc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C20H25N7O3/c1-20(2,3)30-18(29)14(8-11-4-6-13(28)7-5-11)23-9-12-10-24-17-15(25-12)16(21)26-19(22)27-17/h4-7,10,14,23,28H,8-9H2,1-3H3,(H4,21,22,24,26,27)
InChIKeyONJMDMUUJIHJHY-UHFFFAOYSA-N
MW411.47 g/mol
LogP1.33
Rot. Bonds6

About tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate

tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 58847294) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID58847294
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(O)cc1)NCc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C20H25N7O3/c1-20(2,3)30-18(29)14(8-11-4-6-13(28)7-5-11)23-9-12-10-24-17-15(25-12)16(21)26-19(22)27-17/h4-7,10,14,23,28H,8-9H2,1-3H3,(H4,21,22,24,26,27)
InChIKeyONJMDMUUJIHJHY-UHFFFAOYSA-N
XLogP1.33
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
(4S)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165368592
bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium
CID 123244205
methyl 4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoate
CID 14503198
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid
CID 10022649
(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid
CID 167547137
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate
CID 11527754
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
6-[(methylideneamino)oxymethyl]pteridine-2,4-diamine
CID 58996351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate (CID 58847294) is tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(O)cc1)NCc1cnc2nc(N)nc(N)c2n1.
What is the InChIKey of tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is ONJMDMUUJIHJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-20(2,3)30-18(29)14(8-11-4-6-13(28)7-5-11)23-9-12-10-24-17-15(25-12)16(21)26-19(22)27-17/h4-7,10,14,23,28H,8-9H2,1-3H3,(H4,21,22,24,26,27).
What are the key properties of tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate?
tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 411.47 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 58847294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).