(3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid

C21H19N3O3 — CID 59607731

IUPAC(3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccncn1
InChIInChI=1S/C21H19N3O3/c25-20(26)13-18(24-21(27)19-10-11-22-14-23-19)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-11,14,18H,12-13H2,(H,24,27)(H,25,26)/t18-/m1/s1
InChIKeyBHPDXZIETGSCII-GOSISDBHSA-N
MW361.40 g/mol
LogP2.96
Rot. Bonds7

About (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid

(3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid (PubChem CID 59607731) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid
PubChem CID59607731
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccncn1
InChIInChI=1S/C21H19N3O3/c25-20(26)13-18(24-21(27)19-10-11-22-14-23-19)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-11,14,18H,12-13H2,(H,24,27)(H,25,26)/t18-/m1/s1
InChIKeyBHPDXZIETGSCII-GOSISDBHSA-N
XLogP2.96
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]pent-4-enoic acid
CID 90334439
4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59607578
(3R)-3-[(5-oxo-4H-1,2,4-oxadiazole-3-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid
CID 135973139
N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-2-carboxamide
CID 55169382
(3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid
CID 59607626
2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-4-carboxylic acid
CID 59608101
6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid
CID 67977221
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
3-[(6-phenylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 171713642
4-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59608318
3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 67208755
3-methyl-4-(4-pyridin-4-ylphenyl)butanoic acid
CID 82543408

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid?
The IUPAC name of (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid (CID 59607731) is (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid.
What is the SMILES notation for (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid?
The canonical SMILES for (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid is O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccncn1.
What is the InChIKey of (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid?
The InChIKey is BHPDXZIETGSCII-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(26)13-18(24-21(27)19-10-11-22-14-23-19)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-11,14,18H,12-13H2,(H,24,27)(H,25,26)/t18-/m1/s1.
What are the key properties of (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid?
(3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid has a molecular weight of 361.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid is sourced from PubChem (CID 59607731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).