(2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid

C17H16N2O4S — CID 154726990

IUPAC(2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid
SMILESO=C(NN[C@@H](CS)C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O4S/c20-15(11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(21)19-18-14(10-24)17(22)23/h1-9,14,18,24H,10H2,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyDKHKAOMDTGFPIX-AWEZNQCLSA-N
MW344.39 g/mol
LogP1.53
Rot. Bonds7

About (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid

(2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid (PubChem CID 154726990) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid
PubChem CID154726990
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid
SMILESO=C(NN[C@@H](CS)C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O4S/c20-15(11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(21)19-18-14(10-24)17(22)23/h1-9,14,18,24H,10H2,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyDKHKAOMDTGFPIX-AWEZNQCLSA-N
XLogP1.53
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-(4-fluorobenzoyl)hydrazinyl]-3-phenylpropanoic acid
CID 171561206
2-anilino-3-sulfanylpropanoic acid
CID 87519071
diphenylmethanone
CID 3102
(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
CID 71352258
N'-[(2R)-3-methylbutan-2-yl]benzohydrazide
CID 134967079
N'-[(2R)-4-methylpentan-2-yl]benzohydrazide
CID 134953051
phenyl-(4-phenylphenyl)methanone
CID 155775877
(4-hydroxyphenyl)-phenylmethanone
CID 139062648
2-(benzhydrylamino)-3-sulfanylpropanoic acid
CID 139416147
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
bis(diphenylmethanone);dihydrochloride
CID 69107757

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid (CID 154726990) is (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid is O=C(NN[C@@H](CS)C(=O)O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid?
The InChIKey is DKHKAOMDTGFPIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-15(11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(21)19-18-14(10-24)17(22)23/h1-9,14,18,24H,10H2,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid?
(2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid has a molecular weight of 344.39 g/mol, XLogP of 1.53, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-benzoylbenzoyl)hydrazinyl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 154726990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).