tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate

C29H41N5O6 — CID 131717898

IUPACtert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate
SMILESCCCn1c(=O)c2[nH]c(C(C)Cc3ccc(OCC(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C29H41N5O6/c1-8-14-33-25-23(26(36)34(15-9-2)28(33)38)31-24(32-25)18(3)16-20-10-12-21(13-11-20)39-17-22(35)30-19(4)27(37)40-29(5,6)7/h10-13,18-19H,8-9,14-17H2,1-7H3,(H,30,35)(H,31,32)/t18?,19-/m0/s1
InChIKeyIUUUMGHNDNNIRT-GGYWPGCISA-N
MW555.68 g/mol
LogP3.28
Rot. Bonds12

About tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate

tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate (PubChem CID 131717898) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate
PubChem CID131717898
Molecular FormulaC29H41N5O6
Molecular Weight555.68 g/mol
Exact Mass555.31
IUPAC Nametert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate
SMILESCCCn1c(=O)c2[nH]c(C(C)Cc3ccc(OCC(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C29H41N5O6/c1-8-14-33-25-23(26(36)34(15-9-2)28(33)38)31-24(32-25)18(3)16-20-10-12-21(13-11-20)39-17-22(35)30-19(4)27(37)40-29(5,6)7/h10-13,18-19H,8-9,14-17H2,1-7H3,(H,30,35)(H,31,32)/t18?,19-/m0/s1
InChIKeyIUUUMGHNDNNIRT-GGYWPGCISA-N
XLogP3.28
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid
CID 19764567
N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide
CID 19764536
(2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide
CID 100985617
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide
CID 15704365
tert-butyl (2R)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 80998582
N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 110171671
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11755364
N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide
CID 23928161
(2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid
CID 172784790
N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 14485006
N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 100941473
1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
CID 145498523

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate (CID 131717898) is tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate is CCCn1c(=O)c2[nH]c(C(C)Cc3ccc(OCC(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc3)nc2n(CCC)c1=O.
What is the InChIKey of tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate?
The InChIKey is IUUUMGHNDNNIRT-GGYWPGCISA-N. The full InChI is InChI=1S/C29H41N5O6/c1-8-14-33-25-23(26(36)34(15-9-2)28(33)38)31-24(32-25)18(3)16-20-10-12-21(13-11-20)39-17-22(35)30-19(4)27(37)40-29(5,6)7/h10-13,18-19H,8-9,14-17H2,1-7H3,(H,30,35)(H,31,32)/t18?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate?
tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate has a molecular weight of 555.68 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenoxy]acetyl]amino]propanoate is sourced from PubChem (CID 131717898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).