4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid

C16H22N2O4S — CID 45305353

IUPAC4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid
SMILESCCCNC(=O)C(C)NC(=O)CSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4S/c1-3-8-17-15(20)11(2)18-14(19)10-23-9-12-4-6-13(7-5-12)16(21)22/h4-7,11H,3,8-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyMRLPGAICOWGOTK-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.65
Rot. Bonds9

About 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid

4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid (PubChem CID 45305353) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid
PubChem CID45305353
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid
SMILESCCCNC(=O)C(C)NC(=O)CSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4S/c1-3-8-17-15(20)11(2)18-14(19)10-23-9-12-4-6-13(7-5-12)16(21)22/h4-7,11H,3,8-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyMRLPGAICOWGOTK-UHFFFAOYSA-N
XLogP1.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
(2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-propylpropanamide
CID 8733082
4-(2-oxopropylsulfanylmethyl)benzoic acid
CID 45293545
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-propylpropanamide
CID 8733653
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]benzoic acid
CID 60941467
2-[[2-(4-cyanophenyl)acetyl]amino]-N-propylpropanamide
CID 62404547
1-[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]pyrrole-2-carboxylic acid
CID 79324616
2,2-diethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]amino]butanoic acid
CID 60941827

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid (CID 45305353) is 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid is CCCNC(=O)C(C)NC(=O)CSCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid?
The InChIKey is MRLPGAICOWGOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-8-17-15(20)11(2)18-14(19)10-23-9-12-4-6-13(7-5-12)16(21)22/h4-7,11H,3,8-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid?
4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid has a molecular weight of 338.43 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 45305353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).