2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid

C18H17NO4S — CID 84557002

IUPAC2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid
SMILESCC(NC(=O)c1cccc(SCC(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H17NO4S/c1-12(18(22)23)19-17(21)14-8-5-9-15(10-14)24-11-16(20)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,21)(H,22,23)
InChIKeyNCBMLFPFBUAJDG-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.86
Rot. Bonds7

About 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid

2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid (PubChem CID 84557002) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid
PubChem CID84557002
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid
SMILESCC(NC(=O)c1cccc(SCC(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H17NO4S/c1-12(18(22)23)19-17(21)14-8-5-9-15(10-14)24-11-16(20)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,21)(H,22,23)
InChIKeyNCBMLFPFBUAJDG-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
CID 84557031
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557000
N-(2-ethylphenyl)-3-phenacylsulfanylbenzamide
CID 84552506
N,N-dimethyl-3-phenacylsulfanylbenzamide
CID 84558154
N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide
CID 84557109
N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide
CID 84552635
(2R)-2-[(3-hydroxybenzoyl)amino]propanoic acid
CID 20848017
N-(3-phenacylsulfanylphenyl)acetamide
CID 19299397
(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
CID 119238424
N-(5-methyl-1,2-oxazol-3-yl)-3-phenacylsulfanylbenzamide
CID 84552661
N-(2-methyl-4-pyridinyl)-3-phenacylsulfanylbenzamide
CID 84552750

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid (CID 84557002) is 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid is CC(NC(=O)c1cccc(SCC(=O)c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid?
The InChIKey is NCBMLFPFBUAJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12(18(22)23)19-17(21)14-8-5-9-15(10-14)24-11-16(20)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid?
2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid has a molecular weight of 343.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 84557002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).