2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid

C12H13NO5S — CID 104569833

IUPAC2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid
SMILESO=C(O)CSCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO5S/c14-9(6-19-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyIELCNQNVJZFPQD-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.75
Rot. Bonds7

About 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid

2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid (PubChem CID 104569833) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid
PubChem CID104569833
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid
SMILESO=C(O)CSCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO5S/c14-9(6-19-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyIELCNQNVJZFPQD-UHFFFAOYSA-N
XLogP0.75
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-2-phenylacetic acid
CID 119368058
(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
CID 119372714
(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
2-phenyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]acetic acid
CID 43358392
(2R)-2-[(2-phenacylsulfanylacetyl)amino]-2-phenylacetamide
CID 95278001
(2S)-2-[(2-phenacylsulfanylacetyl)amino]-2-phenylacetamide
CID 95278000
(2S)-2-[(2-aminoacetyl)amino]-2-phenylacetic acid;hydrobromide
CID 70535754
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
(2R)-N-methyl-2-[[2-(2-methylprop-2-enylsulfanyl)acetyl]amino]-2-phenylacetamide
CID 97089947
2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569219
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid (CID 104569833) is 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid is O=C(O)CSCC(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid?
The InChIKey is IELCNQNVJZFPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c14-9(6-19-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid?
2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid has a molecular weight of 283.31 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 104569833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).