2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid

C18H17NO5S — CID 18381751

IUPAC2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid
SMILESO=C(NC(CCSc1ccccc1)(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H17NO5S/c20-15(13-7-3-1-4-8-13)19-18(16(21)22,17(23)24)11-12-25-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyUORXLMMUOXVJDV-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.51
Rot. Bonds8

About 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid

2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid (PubChem CID 18381751) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid.

Molecular Properties

Compound Name2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid
PubChem CID18381751
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid
SMILESO=C(NC(CCSc1ccccc1)(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H17NO5S/c20-15(13-7-3-1-4-8-13)19-18(16(21)22,17(23)24)11-12-25-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyUORXLMMUOXVJDV-UHFFFAOYSA-N
XLogP2.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-4-phenylsulfanylbutan-2-yl)acetamide
CID 10633640
benzoic acid;2-phenylsulfanylethanol
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CID 142130509
N-(2-methyl-1-phenylpropan-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100728980
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119
2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
CID 79211602
2-(2-phenylsulfanylethylsulfanyl)acetic acid
CID 61031331
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
benzohydrazide;molybdenum
CID 162076561
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid?
The IUPAC name of 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid (CID 18381751) is 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid.
What is the SMILES notation for 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid?
The canonical SMILES for 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid is O=C(NC(CCSc1ccccc1)(C(=O)O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid?
The InChIKey is UORXLMMUOXVJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c20-15(13-7-3-1-4-8-13)19-18(16(21)22,17(23)24)11-12-25-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid?
2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid has a molecular weight of 359.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-(2-phenylsulfanylethyl)propanedioic acid is sourced from PubChem (CID 18381751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).