(2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid

C22H21N3O4 — CID 177377326

IUPAC(2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid
SMILESCc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)N[C@H](C)C(=O)O)c1O
InChIInChI=1S/C22H21N3O4/c1-13-20(26)19(21(27)24-14(2)22(28)29)25-18(23-13)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,26H,12H2,1-2H3,(H,24,27)(H,28,29)/t14-/m1/s1
InChIKeyRYWXUQFWLXUCRU-CQSZACIVSA-N
MW391.43 g/mol
LogP2.95
Rot. Bonds6

About (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid

(2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid (PubChem CID 177377326) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid
PubChem CID177377326
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid
SMILESCc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)N[C@H](C)C(=O)O)c1O
InChIInChI=1S/C22H21N3O4/c1-13-20(26)19(21(27)24-14(2)22(28)29)25-18(23-13)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,26H,12H2,1-2H3,(H,24,27)(H,28,29)/t14-/m1/s1
InChIKeyRYWXUQFWLXUCRU-CQSZACIVSA-N
XLogP2.95
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid (CID 177377326) is (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid is Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)N[C@H](C)C(=O)O)c1O.
What is the InChIKey of (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid?
The InChIKey is RYWXUQFWLXUCRU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-20(26)19(21(27)24-14(2)22(28)29)25-18(23-13)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,26H,12H2,1-2H3,(H,24,27)(H,28,29)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid?
(2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid has a molecular weight of 391.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 177377326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).