2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid

C12H16N2O3S — CID 141263866

IUPAC2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid
SMILESCNc1ccc(C(=O)CNC(CS)C(=O)O)cc1
InChIInChI=1S/C12H16N2O3S/c1-13-9-4-2-8(3-5-9)11(15)6-14-10(7-18)12(16)17/h2-5,10,13-14,18H,6-7H2,1H3,(H,16,17)
InChIKeyPTUFGKIPGXPADF-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.88
Rot. Bonds7

About 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid

2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid (PubChem CID 141263866) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid
PubChem CID141263866
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid
SMILESCNc1ccc(C(=O)CNC(CS)C(=O)O)cc1
InChIInChI=1S/C12H16N2O3S/c1-13-9-4-2-8(3-5-9)11(15)6-14-10(7-18)12(16)17/h2-5,10,13-14,18H,6-7H2,1H3,(H,16,17)
InChIKeyPTUFGKIPGXPADF-UHFFFAOYSA-N
XLogP0.88
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
CID 87372879
(2S)-2-(phenacylamino)pentanedioic acid
CID 151542302
3-methoxy-2-(phenacylamino)propanoic acid
CID 22284590
2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
CID 140569269
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
(2R)-2-(phenacylamino)hexadecanoic acid
CID 153409524
2-(dimethylamino)-1-[4-(methylamino)phenyl]ethanone
CID 55296835
3-[4-(methylamino)phenyl]-3-oxopropanenitrile
CID 156767557
(2S)-2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
CID 87373514
2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
CID 140569337
4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
CID 88611511

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid (CID 141263866) is 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid is CNc1ccc(C(=O)CNC(CS)C(=O)O)cc1.
What is the InChIKey of 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is PTUFGKIPGXPADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-13-9-4-2-8(3-5-9)11(15)6-14-10(7-18)12(16)17/h2-5,10,13-14,18H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 268.34 g/mol, XLogP of 0.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 141263866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).