3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid

C28H27NO8 — CID 59608166

IUPAC3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(OCC(=O)O)cc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C28H27NO8/c1-17(27(33)34)11-23(12-18-7-9-20(10-8-18)19-5-3-2-4-6-19)29-26(32)21-13-22(28(35)36)15-24(14-21)37-16-25(30)31/h2-10,13-15,17,23H,11-12,16H2,1H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t17-,23+/m1/s1
InChIKeyKJXMHKTZZSQPST-HXOBKFHXSA-N
MW505.52 g/mol
LogP3.97
Rot. Bonds12

About 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid

3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid (PubChem CID 59608166) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid
PubChem CID59608166
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC Name3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(OCC(=O)O)cc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C28H27NO8/c1-17(27(33)34)11-23(12-18-7-9-20(10-8-18)19-5-3-2-4-6-19)29-26(32)21-13-22(28(35)36)15-24(14-21)37-16-25(30)31/h2-10,13-15,17,23H,11-12,16H2,1H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t17-,23+/m1/s1
InChIKeyKJXMHKTZZSQPST-HXOBKFHXSA-N
XLogP3.97
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid with MolForge

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Related Compounds

4-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59608318
2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-4-carboxylic acid
CID 59608101
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 122420570
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(pyridazine-4-carbonylamino)pentanoic acid
CID 59608201
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 59608190
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
(2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 59608337
(2R,4S)-4-(1H-imidazole-2-carbonylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608323

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid (CID 59608166) is 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(OCC(=O)O)cc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid?
The InChIKey is KJXMHKTZZSQPST-HXOBKFHXSA-N. The full InChI is InChI=1S/C28H27NO8/c1-17(27(33)34)11-23(12-18-7-9-20(10-8-18)19-5-3-2-4-6-19)29-26(32)21-13-22(28(35)36)15-24(14-21)37-16-25(30)31/h2-10,13-15,17,23H,11-12,16H2,1H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t17-,23+/m1/s1.
What are the key properties of 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid?
3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 505.52 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 59608166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).