2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid

C19H19NO4S — CID 141263868

IUPAC2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid
SMILESCC(=O)C(NC(CS)C(=O)O)C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-12(21)17(20-16(11-25)19(23)24)18(22)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-10,16-17,20,25H,11H2,1H3,(H,23,24)
InChIKeyMHYAXEUZMDBZCD-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.47
Rot. Bonds8

About 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid

2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid (PubChem CID 141263868) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid
PubChem CID141263868
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid
SMILESCC(=O)C(NC(CS)C(=O)O)C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-12(21)17(20-16(11-25)19(23)24)18(22)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-10,16-17,20,25H,11H2,1H3,(H,23,24)
InChIKeyMHYAXEUZMDBZCD-UHFFFAOYSA-N
XLogP2.47
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
2-(benzhydrylamino)-3-sulfanylpropanoic acid
CID 139416147
2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 175133193
2,4,4-trihydroxy-1-(2-phenylphenyl)butan-1-one
CID 141279950
2-methyl-4-oxo-4-(2-phenylphenyl)butanoic acid
CID 70461221
(2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid
CID 87371381
2-(2-methylpropoxy)-2-phenyl-1-(2-phenylphenyl)ethanone
CID 141289479
2-anilino-3-sulfanylpropanoic acid
CID 87519071
methyl 3-(2-phenylphenyl)but-3-enoate
CID 162401170
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
CID 71352258
2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16775410

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid (CID 141263868) is 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid is CC(=O)C(NC(CS)C(=O)O)C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid?
The InChIKey is MHYAXEUZMDBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-12(21)17(20-16(11-25)19(23)24)18(22)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-10,16-17,20,25H,11H2,1H3,(H,23,24).
What are the key properties of 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid?
2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid has a molecular weight of 357.43 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 141263868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).