2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid

C16H18N4O5S — CID 11595992

IUPAC2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
SMILESCCOC(=O)c1cnc(SCc2cccc(CC(N)C(=O)O)n2)[nH]c1=O
InChIInChI=1S/C16H18N4O5S/c1-2-25-15(24)11-7-18-16(20-13(11)21)26-8-10-5-3-4-9(19-10)6-12(17)14(22)23/h3-5,7,12H,2,6,8,17H2,1H3,(H,22,23)(H,18,20,21)
InChIKeyVPVPJFBZLADGKU-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.59
Rot. Bonds8

About 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid

2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid (PubChem CID 11595992) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
PubChem CID11595992
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
SMILESCCOC(=O)c1cnc(SCc2cccc(CC(N)C(=O)O)n2)[nH]c1=O
InChIInChI=1S/C16H18N4O5S/c1-2-25-15(24)11-7-18-16(20-13(11)21)26-8-10-5-3-4-9(19-10)6-12(17)14(22)23/h3-5,7,12H,2,6,8,17H2,1H3,(H,22,23)(H,18,20,21)
InChIKeyVPVPJFBZLADGKU-UHFFFAOYSA-N
XLogP0.59
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
CID 58678286
ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 584648
ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66158855
ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65137342
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
ethyl 2-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 107921729
ethyl 2-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
CID 59052864
(2S)-2-amino-3-(6-formyl-2-pyridinyl)propanoic acid
CID 55297066
ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022472
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate
CID 10337843
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 89471593

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid (CID 11595992) is 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid is CCOC(=O)c1cnc(SCc2cccc(CC(N)C(=O)O)n2)[nH]c1=O.
What is the InChIKey of 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid?
The InChIKey is VPVPJFBZLADGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-2-25-15(24)11-7-18-16(20-13(11)21)26-8-10-5-3-4-9(19-10)6-12(17)14(22)23/h3-5,7,12H,2,6,8,17H2,1H3,(H,22,23)(H,18,20,21).
What are the key properties of 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid?
2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid has a molecular weight of 378.41 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 11595992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).