(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid

C15H19NO7S — CID 87371207

IUPAC(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid
SMILESO=C(CCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C15H19NO7S/c17-12(9-11-5-2-1-3-6-11)7-4-8-14(18)16-13(15(19)20)10-24(21,22)23/h1-3,5-6,13H,4,7-10H2,(H,16,18)(H,19,20)(H,21,22,23)/t13-/m0/s1
InChIKeyAIVUSOWFQSTINS-ZDUSSCGKSA-N
MW357.38 g/mol
LogP0.43
Rot. Bonds10

About (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid

(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid (PubChem CID 87371207) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid
PubChem CID87371207
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Name(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid
SMILESO=C(CCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C15H19NO7S/c17-12(9-11-5-2-1-3-6-11)7-4-8-14(18)16-13(15(19)20)10-24(21,22)23/h1-3,5-6,13H,4,7-10H2,(H,16,18)(H,19,20)(H,21,22,23)/t13-/m0/s1
InChIKeyAIVUSOWFQSTINS-ZDUSSCGKSA-N
XLogP0.43
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid
CID 87372940
(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid
CID 87371972
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
CID 174658350
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123761

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid?
The IUPAC name of (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid (CID 87371207) is (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid is O=C(CCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)Cc1ccccc1.
What is the InChIKey of (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid?
The InChIKey is AIVUSOWFQSTINS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO7S/c17-12(9-11-5-2-1-3-6-11)7-4-8-14(18)16-13(15(19)20)10-24(21,22)23/h1-3,5-6,13H,4,7-10H2,(H,16,18)(H,19,20)(H,21,22,23)/t13-/m0/s1.
What are the key properties of (2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid?
(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid has a molecular weight of 357.38 g/mol, XLogP of 0.43, 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-6-phenylhexanoyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 87371207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).