(2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

C14H14N2O4S — CID 135822768

IUPAC(2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1nc(S[C@@H](C)C(=O)O)[nH]c(=O)c1Oc1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-8-11(20-10-6-4-3-5-7-10)12(17)16-14(15-8)21-9(2)13(18)19/h3-7,9H,1-2H3,(H,18,19)(H,15,16,17)/t9-/m0/s1
InChIKeyJXCOMRPDJHNVQU-VIFPVBQESA-N
MW306.34 g/mol
LogP2.44
Rot. Bonds5

About (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

(2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 135822768) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID135822768
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1nc(S[C@@H](C)C(=O)O)[nH]c(=O)c1Oc1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-8-11(20-10-6-4-3-5-7-10)12(17)16-14(15-8)21-9(2)13(18)19/h3-7,9H,1-2H3,(H,18,19)(H,15,16,17)/t9-/m0/s1
InChIKeyJXCOMRPDJHNVQU-VIFPVBQESA-N
XLogP2.44
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135435928
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 44639673
(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid
CID 136739094
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23886485
2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one
CID 134066880
2-[[4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923212
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 135552316
(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide
CID 136718124
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135781022
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 135822768) is (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is Cc1nc(S[C@@H](C)C(=O)O)[nH]c(=O)c1Oc1ccccc1.
What is the InChIKey of (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is JXCOMRPDJHNVQU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8-11(20-10-6-4-3-5-7-10)12(17)16-14(15-8)21-9(2)13(18)19/h3-7,9H,1-2H3,(H,18,19)(H,15,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
(2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135822768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).