ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate

C15H21N7O5 — CID 135461884

IUPACethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](N)CCn1cnc2c(=O)[nH]c(NC(C)=O)nc21
InChIInChI=1S/C15H21N7O5/c1-3-27-10(24)6-17-13(25)9(16)4-5-22-7-18-11-12(22)20-15(19-8(2)23)21-14(11)26/h7,9H,3-6,16H2,1-2H3,(H,17,25)(H2,19,20,21,23,26)/t9-/m0/s1
InChIKeyLEMVVYSPYRXDSU-VIFPVBQESA-N
MW379.38 g/mol
LogP-1.53
Rot. Bonds8

About ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate

ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate (PubChem CID 135461884) has the molecular formula C15H21N7O5 and a molecular weight of 379.38 g/mol. Its IUPAC name is ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
PubChem CID135461884
Molecular FormulaC15H21N7O5
Molecular Weight379.38 g/mol
Exact Mass379.16
IUPAC Nameethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](N)CCn1cnc2c(=O)[nH]c(NC(C)=O)nc21
InChIInChI=1S/C15H21N7O5/c1-3-27-10(24)6-17-13(25)9(16)4-5-22-7-18-11-12(22)20-15(19-8(2)23)21-14(11)26/h7,9H,3-6,16H2,1-2H3,(H,17,25)(H2,19,20,21,23,26)/t9-/m0/s1
InChIKeyLEMVVYSPYRXDSU-VIFPVBQESA-N
XLogP-1.53
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate with MolForge

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Related Compounds

N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153344791
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
(2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135548231
N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
CID 156597245
N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
CID 170699597
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135962070
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174183784
N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135508811
(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid
CID 170586995
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate (CID 135461884) is ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](N)CCn1cnc2c(=O)[nH]c(NC(C)=O)nc21.
What is the InChIKey of ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate?
The InChIKey is LEMVVYSPYRXDSU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21N7O5/c1-3-27-10(24)6-17-13(25)9(16)4-5-22-7-18-11-12(22)20-15(19-8(2)23)21-14(11)26/h7,9H,3-6,16H2,1-2H3,(H,17,25)(H2,19,20,21,23,26)/t9-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate?
ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate has a molecular weight of 379.38 g/mol, XLogP of -1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate is sourced from PubChem (CID 135461884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).