(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid

C16H17N3O3S — CID 94218923

IUPAC(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
SMILESCc1cc(C)nc(SCC(=O)N[C@H](C(=O)O)c2ccccc2)n1
InChIInChI=1S/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-13(20)19-14(15(21)22)12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyUWDVNOIBVSCMFY-AWEZNQCLSA-N
MW331.40 g/mol
LogP2.13
Rot. Bonds6

About (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid (PubChem CID 94218923) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
PubChem CID94218923
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
SMILESCc1cc(C)nc(SCC(=O)N[C@H](C(=O)O)c2ccccc2)n1
InChIInChI=1S/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-13(20)19-14(15(21)22)12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyUWDVNOIBVSCMFY-AWEZNQCLSA-N
XLogP2.13
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 16560439
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2192131
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132
(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
CID 108808824
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 42990207
N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 37466921
2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid
CID 104569833
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N'-(1-phenylethenyl)acetohydrazide
CID 5143466
(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
CID 119372714
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 933898
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
CID 95615867
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid (CID 94218923) is (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid is Cc1cc(C)nc(SCC(=O)N[C@H](C(=O)O)c2ccccc2)n1.
What is the InChIKey of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid?
The InChIKey is UWDVNOIBVSCMFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-13(20)19-14(15(21)22)12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid has a molecular weight of 331.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 94218923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).