(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid

C17H18N6O5S — CID 167287922

IUPAC(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CSc2nc(N)nc3nc[nH]c23)C(=O)O)cc1OC
InChIInChI=1S/C17H18N6O5S/c1-27-10-4-3-8(5-11(10)28-2)14(24)21-9(16(25)26)6-29-15-12-13(20-7-19-12)22-17(18)23-15/h3-5,7,9H,6H2,1-2H3,(H,21,24)(H,25,26)(H3,18,19,20,22,23)/t9-/m0/s1
InChIKeyDCIPODWZPMCRLQ-VIFPVBQESA-N
MW418.44 g/mol
LogP0.93
Rot. Bonds8

About (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid

(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid (PubChem CID 167287922) has the molecular formula C17H18N6O5S and a molecular weight of 418.44 g/mol. Its IUPAC name is (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid
PubChem CID167287922
Molecular FormulaC17H18N6O5S
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CSc2nc(N)nc3nc[nH]c23)C(=O)O)cc1OC
InChIInChI=1S/C17H18N6O5S/c1-27-10-4-3-8(5-11(10)28-2)14(24)21-9(16(25)26)6-29-15-12-13(20-7-19-12)22-17(18)23-15/h3-5,7,9H,6H2,1-2H3,(H,21,24)(H,25,26)(H3,18,19,20,22,23)/t9-/m0/s1
InChIKeyDCIPODWZPMCRLQ-VIFPVBQESA-N
XLogP0.93
TPSA165.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid with MolForge

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Related Compounds

3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
CID 166565164
6-[2-(3,4-dimethoxyanilino)pentylsulfanyl]-7H-purin-2-amine
CID 166565269
6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine
CID 166565155
6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine
CID 166565162
methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
CID 167288017
3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
CID 114788446
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 81282859
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702980
(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119237902

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid (CID 167287922) is (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid is COc1ccc(C(=O)N[C@@H](CSc2nc(N)nc3nc[nH]c23)C(=O)O)cc1OC.
What is the InChIKey of (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid?
The InChIKey is DCIPODWZPMCRLQ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18N6O5S/c1-27-10-4-3-8(5-11(10)28-2)14(24)21-9(16(25)26)6-29-15-12-13(20-7-19-12)22-17(18)23-15/h3-5,7,9H,6H2,1-2H3,(H,21,24)(H,25,26)(H3,18,19,20,22,23)/t9-/m0/s1.
What are the key properties of (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid?
(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid has a molecular weight of 418.44 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 167287922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).