2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid

C24H21NO6 — CID 71073546

IUPAC2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESO=C(N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O)c1cccc(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C24H21NO6/c26-21(24(30)31)20(13-15-7-2-1-3-8-15)25-22(27)17-10-6-9-16(14-17)18-11-4-5-12-19(18)23(28)29/h1-12,14,20-21,26H,13H2,(H,25,27)(H,28,29)(H,30,31)/t20-,21-/m1/s1
InChIKeyAWCDMNWPZXDMFB-NHCUHLMSSA-N
MW419.43 g/mol
LogP2.84
Rot. Bonds8

About 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid

2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 71073546) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid
PubChem CID71073546
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESO=C(N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O)c1cccc(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C24H21NO6/c26-21(24(30)31)20(13-15-7-2-1-3-8-15)25-22(27)17-10-6-9-16(14-17)18-11-4-5-12-19(18)23(28)29/h1-12,14,20-21,26H,13H2,(H,25,27)(H,28,29)(H,30,31)/t20-,21-/m1/s1
InChIKeyAWCDMNWPZXDMFB-NHCUHLMSSA-N
XLogP2.84
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-2-fluorophenyl]benzoic acid
CID 71073713
2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid
CID 123353160
5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 71074543
2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid
CID 71074223
2-[3-[(4-bromophenyl)carbamoyl]phenyl]benzoic acid
CID 21238494
2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid
CID 71073718
N-benzyl-2-[3-(methylcarbamoyl)phenyl]benzamide
CID 171673970
2-amino-3-benzamido-4-phenylbutanoic acid
CID 12502888
3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 12945691
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647402

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid (CID 71073546) is 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid is O=C(N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O)c1cccc(-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid?
The InChIKey is AWCDMNWPZXDMFB-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H21NO6/c26-21(24(30)31)20(13-15-7-2-1-3-8-15)25-22(27)17-10-6-9-16(14-17)18-11-4-5-12-19(18)23(28)29/h1-12,14,20-21,26H,13H2,(H,25,27)(H,28,29)(H,30,31)/t20-,21-/m1/s1.
What are the key properties of 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid?
2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid has a molecular weight of 419.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 71073546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).