(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C21H26N6O5 — CID 101219528

IUPAC(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cn1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C21H26N6O5/c1-21(2,3)32-20(30)24-14(9-15(28)29)10-27-12-23-16-17(27)25-19(22)26-18(16)31-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,24,30)(H,28,29)(H2,22,25,26)/t14-/m0/s1
InChIKeyAPTABRAEBHKODG-AWEZNQCLSA-N
MW442.48 g/mol
LogP2.36
Rot. Bonds8

About (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 101219528) has the molecular formula C21H26N6O5 and a molecular weight of 442.48 g/mol. Its IUPAC name is (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID101219528
Molecular FormulaC21H26N6O5
Molecular Weight442.48 g/mol
Exact Mass442.20
IUPAC Name(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cn1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C21H26N6O5/c1-21(2,3)32-20(30)24-14(9-15(28)29)10-27-12-23-16-17(27)25-19(22)26-18(16)31-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,24,30)(H,28,29)(H2,22,25,26)/t14-/m0/s1
InChIKeyAPTABRAEBHKODG-AWEZNQCLSA-N
XLogP2.36
TPSA154.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68515882
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 101219528) is (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cn1cnc2c(OCc3ccccc3)nc(N)nc21.
What is the InChIKey of (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is APTABRAEBHKODG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N6O5/c1-21(2,3)32-20(30)24-14(9-15(28)29)10-27-12-23-16-17(27)25-19(22)26-18(16)31-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,24,30)(H,28,29)(H2,22,25,26)/t14-/m0/s1.
What are the key properties of (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 442.48 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 101219528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).