3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid

C13H16N2O4S — CID 120613865

IUPAC3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
SMILESNC(=O)CSCC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H16N2O4S/c14-11(16)7-20-8-12(17)15-10-3-1-2-9(6-10)4-5-13(18)19/h1-3,6H,4-5,7-8H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyHTABVFZDSGWCPK-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.86
Rot. Bonds8

About 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid

3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid (PubChem CID 120613865) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
PubChem CID120613865
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
SMILESNC(=O)CSCC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H16N2O4S/c14-11(16)7-20-8-12(17)15-10-3-1-2-9(6-10)4-5-13(18)19/h1-3,6H,4-5,7-8H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyHTABVFZDSGWCPK-UHFFFAOYSA-N
XLogP0.86
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
2-[2-[3-(ethylaminomethyl)anilino]-2-oxoethyl]sulfanylacetamide
CID 119438522
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]propanoic acid
CID 115339339
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
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
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
CID 110481799

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid (CID 120613865) is 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid is NC(=O)CSCC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid?
The InChIKey is HTABVFZDSGWCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-11(16)7-20-8-12(17)15-10-3-1-2-9(6-10)4-5-13(18)19/h1-3,6H,4-5,7-8H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid?
3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120613865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).