(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid

C19H19NO7S — CID 87371972

IUPAC(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid
SMILESO=C(CCC(=O)c1ccccc1-c1ccccc1)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C19H19NO7S/c21-17(10-11-18(22)20-16(19(23)24)12-28(25,26)27)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,22)(H,23,24)(H,25,26,27)/t16-/m0/s1
InChIKeyFYXBMHXFVDZLJN-INIZCTEOSA-N
MW405.43 g/mol
LogP1.77
Rot. Bonds9

About (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid

(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid (PubChem CID 87371972) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid
PubChem CID87371972
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid
SMILESO=C(CCC(=O)c1ccccc1-c1ccccc1)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C19H19NO7S/c21-17(10-11-18(22)20-16(19(23)24)12-28(25,26)27)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,22)(H,23,24)(H,25,26,27)/t16-/m0/s1
InChIKeyFYXBMHXFVDZLJN-INIZCTEOSA-N
XLogP1.77
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid
CID 87372940
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid
CID 87371207
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
2,4-dioxo-4-(2-phenylphenyl)butanoic acid
CID 23623031
3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 87371343
(2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid
CID 87372869
2-methyl-4-oxo-4-(2-phenylphenyl)butanoic acid
CID 70461221
2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123761

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid?
The IUPAC name of (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid (CID 87371972) is (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid.
What is the SMILES notation for (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid?
The canonical SMILES for (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid is O=C(CCC(=O)c1ccccc1-c1ccccc1)N[C@@H](CS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid?
The InChIKey is FYXBMHXFVDZLJN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO7S/c21-17(10-11-18(22)20-16(19(23)24)12-28(25,26)27)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,22)(H,23,24)(H,25,26,27)/t16-/m0/s1.
What are the key properties of (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid?
(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid has a molecular weight of 405.43 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid is sourced from PubChem (CID 87371972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).