2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid

C14H18N2O4S — CID 119350440

IUPAC2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-9-3-5-11(6-4-9)16-12(17)8-21-10(2)14(20)15-7-13(18)19/h3-6,10H,7-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyNEDPZMSOVITVKT-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.26
Rot. Bonds7

About 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid

2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid (PubChem CID 119350440) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
PubChem CID119350440
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-9-3-5-11(6-4-9)16-12(17)8-21-10(2)14(20)15-7-13(18)19/h3-6,10H,7-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyNEDPZMSOVITVKT-UHFFFAOYSA-N
XLogP1.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9480955
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 55361033
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-butan-2-yl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 43005633
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(4-methylphenyl)propyl]propanamide
CID 112766070
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9304932
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid?
The IUPAC name of 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid (CID 119350440) is 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid?
The canonical SMILES for 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid is Cc1ccc(NC(=O)CSC(C)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid?
The InChIKey is NEDPZMSOVITVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-3-5-11(6-4-9)16-12(17)8-21-10(2)14(20)15-7-13(18)19/h3-6,10H,7-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid?
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid is sourced from PubChem (CID 119350440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).