(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid

C10H13N3O4S — CID 864485

IUPAC(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCCOC(=O)c1cnc(S[C@@H](C)C(=O)O)nc1N
InChIInChI=1S/C10H13N3O4S/c1-3-17-9(16)6-4-12-10(13-7(6)11)18-5(2)8(14)15/h4-5H,3H2,1-2H3,(H,14,15)(H2,11,12,13)/t5-/m0/s1
InChIKeyCPOUHWHCIAPFJH-YFKPBYRVSA-N
MW271.30 g/mol
LogP0.80
Rot. Bonds5

About (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid

(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 864485) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID864485
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCCOC(=O)c1cnc(S[C@@H](C)C(=O)O)nc1N
InChIInChI=1S/C10H13N3O4S/c1-3-17-9(16)6-4-12-10(13-7(6)11)18-5(2)8(14)15/h4-5H,3H2,1-2H3,(H,14,15)(H2,11,12,13)/t5-/m0/s1
InChIKeyCPOUHWHCIAPFJH-YFKPBYRVSA-N
XLogP0.80
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 4-amino-2-(1-methoxypropan-2-ylsulfanyl)pyrimidine-5-carboxylate
CID 79035174
ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 865445
ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 48923573
ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 78913166
ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742770
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 17401982
ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3168505

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid (CID 864485) is (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid is CCOC(=O)c1cnc(S[C@@H](C)C(=O)O)nc1N.
What is the InChIKey of (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is CPOUHWHCIAPFJH-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-3-17-9(16)6-4-12-10(13-7(6)11)18-5(2)8(14)15/h4-5H,3H2,1-2H3,(H,14,15)(H2,11,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid?
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 271.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 864485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).