2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid

C17H17NO4S — CID 154862376

IUPAC2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid
SMILESCC(O)(CNC(=O)c1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO4S/c1-17(22,16(20)21)11-18-15(19)13-9-5-6-10-14(13)23-12-7-3-2-4-8-12/h2-10,22H,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyBPBRPGHYFUBUBM-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.40
Rot. Bonds6

About 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid

2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid (PubChem CID 154862376) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid
PubChem CID154862376
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid
SMILESCC(O)(CNC(=O)c1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO4S/c1-17(22,16(20)21)11-18-15(19)13-9-5-6-10-14(13)23-12-7-3-2-4-8-12/h2-10,22H,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyBPBRPGHYFUBUBM-UHFFFAOYSA-N
XLogP2.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-aminobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174920
3-[(2,3-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172000
3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172550
2-hydroxy-3-[(2-hydroxy-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 66172396
2-(2-cyanophenyl)sulfanyl-N-(2,2-dimethylpropyl)benzamide
CID 17139487
2-hydroxy-2-methyl-3-[(1-methylindole-3-carbonyl)amino]propanoic acid
CID 66173597
N,N-dimethyl-2-phenylsulfanylbenzamide
CID 21402688
3-[(2,4-dihydroxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172176
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172991
2-(2-cyanophenyl)sulfanyl-N-(3-phenylsulfanylpropyl)benzamide
CID 38769783
3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 81109719
3-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174598

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid (CID 154862376) is 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid is CC(O)(CNC(=O)c1ccccc1Sc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid?
The InChIKey is BPBRPGHYFUBUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-17(22,16(20)21)11-18-15(19)13-9-5-6-10-14(13)23-12-7-3-2-4-8-12/h2-10,22H,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid?
2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 154862376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).