3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid

C13H15NO5S — CID 120613796

IUPAC3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C13H15NO5S/c15-11(7-20-8-13(18)19)14-10-3-1-2-9(6-10)4-5-12(16)17/h1-3,6H,4-5,7-8H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyZNEUDEUSZFAYSN-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.46
Rot. Bonds8

About 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid

3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid (PubChem CID 120613796) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
PubChem CID120613796
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C13H15NO5S/c15-11(7-20-8-13(18)19)14-10-3-1-2-9(6-10)4-5-12(16)17/h1-3,6H,4-5,7-8H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyZNEUDEUSZFAYSN-UHFFFAOYSA-N
XLogP1.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
CID 120613865
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]propanoic acid
CID 115339339
2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569187
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120530659
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid (CID 120613796) is 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)CSCC(=O)O)c1.
What is the InChIKey of 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is ZNEUDEUSZFAYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-11(7-20-8-13(18)19)14-10-3-1-2-9(6-10)4-5-12(16)17/h1-3,6H,4-5,7-8H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid?
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120613796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).