(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid

C21H18N2O4S2 — CID 42427660

IUPAC(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
SMILESCc1cc(S[C@@H](C(=O)O)c2ccccc2)nc(S[C@H](C(=O)O)c2ccccc2)n1
InChIInChI=1S/C21H18N2O4S2/c1-13-12-16(28-17(19(24)25)14-8-4-2-5-9-14)23-21(22-13)29-18(20(26)27)15-10-6-3-7-11-15/h2-12,17-18H,1H3,(H,24,25)(H,26,27)/t17-,18+/m1/s1
InChIKeyIFWPLAOXKJPRSW-MSOLQXFVSA-N
MW426.52 g/mol
LogP4.62
Rot. Bonds8

About (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid

(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid (PubChem CID 42427660) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
PubChem CID42427660
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
SMILESCc1cc(S[C@@H](C(=O)O)c2ccccc2)nc(S[C@H](C(=O)O)c2ccccc2)n1
InChIInChI=1S/C21H18N2O4S2/c1-13-12-16(28-17(19(24)25)14-8-4-2-5-9-14)23-21(22-13)29-18(20(26)27)15-10-6-3-7-11-15/h2-12,17-18H,1H3,(H,24,25)(H,26,27)/t17-,18+/m1/s1
InChIKeyIFWPLAOXKJPRSW-MSOLQXFVSA-N
XLogP4.62
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 5066196
(2R)-2-[2-[(R)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 42427658
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 3059947
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid
CID 3070920
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 5177649
2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-2-phenyl-N-propan-2-ylacetamide
CID 43075451
N-[2-(4-chlorophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 132908904
2-(6-methyl-4-phenylquinazolin-2-yl)sulfanyl-2-phenylacetic acid
CID 132587435
2-phenyl-2-pyridin-2-ylsulfanylacetic acid
CID 18073234
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 132903387
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 132899242

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid?
The IUPAC name of (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid (CID 42427660) is (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid is Cc1cc(S[C@@H](C(=O)O)c2ccccc2)nc(S[C@H](C(=O)O)c2ccccc2)n1.
What is the InChIKey of (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid?
The InChIKey is IFWPLAOXKJPRSW-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-13-12-16(28-17(19(24)25)14-8-4-2-5-9-14)23-21(22-13)29-18(20(26)27)15-10-6-3-7-11-15/h2-12,17-18H,1H3,(H,24,25)(H,26,27)/t17-,18+/m1/s1.
What are the key properties of (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid?
(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid has a molecular weight of 426.52 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 42427660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).