(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid

C20H21NO7S — CID 87372940

IUPAC(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid
SMILESO=C(CCCC(=O)c1ccccc1-c1ccccc1)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C20H21NO7S/c22-18(16-10-5-4-9-15(16)14-7-2-1-3-8-14)11-6-12-19(23)21-17(20(24)25)13-29(26,27)28/h1-5,7-10,17H,6,11-13H2,(H,21,23)(H,24,25)(H,26,27,28)/t17-/m0/s1
InChIKeyPMXBBXNRNLJNAE-KRWDZBQOSA-N
MW419.46 g/mol
LogP2.16
Rot. Bonds10

About (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid

(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid (PubChem CID 87372940) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid
PubChem CID87372940
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid
SMILESO=C(CCCC(=O)c1ccccc1-c1ccccc1)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C20H21NO7S/c22-18(16-10-5-4-9-15(16)14-7-2-1-3-8-14)11-6-12-19(23)21-17(20(24)25)13-29(26,27)28/h1-5,7-10,17H,6,11-13H2,(H,21,23)(H,24,25)(H,26,27,28)/t17-/m0/s1
InChIKeyPMXBBXNRNLJNAE-KRWDZBQOSA-N
XLogP2.16
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.16
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-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid
CID 87371972
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
1-(2-phenylphenyl)hex-5-en-1-one
CID 69047929
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
2,4-dioxo-4-(2-phenylphenyl)butanoic acid
CID 23623031
2-[(5-oxo-5-phenylpentanoyl)amino]pentanedioic acid
CID 108796206
3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 87371343
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
(2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid
CID 149150770
2-methyl-4-oxo-4-(2-phenylphenyl)butanoic acid
CID 70461221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid?
The IUPAC name of (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid (CID 87372940) is (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid.
What is the SMILES notation for (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid?
The canonical SMILES for (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid is O=C(CCCC(=O)c1ccccc1-c1ccccc1)N[C@@H](CS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid?
The InChIKey is PMXBBXNRNLJNAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO7S/c22-18(16-10-5-4-9-15(16)14-7-2-1-3-8-14)11-6-12-19(23)21-17(20(24)25)13-29(26,27)28/h1-5,7-10,17H,6,11-13H2,(H,21,23)(H,24,25)(H,26,27,28)/t17-/m0/s1.
What are the key properties of (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid?
(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid has a molecular weight of 419.46 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid is sourced from PubChem (CID 87372940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).