3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid

C18H21N3O4 — CID 138048370

IUPAC3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid
SMILESCc1ncc(C(=O)NC(Cc2ccccc2O)C(=O)O)c(C(C)C)n1
InChIInChI=1S/C18H21N3O4/c1-10(2)16-13(9-19-11(3)20-16)17(23)21-14(18(24)25)8-12-6-4-5-7-15(12)22/h4-7,9-10,14,22H,8H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyJFZCNNFTJABISP-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.04
Rot. Bonds6

About 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid

3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 138048370) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID138048370
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid
SMILESCc1ncc(C(=O)NC(Cc2ccccc2O)C(=O)O)c(C(C)C)n1
InChIInChI=1S/C18H21N3O4/c1-10(2)16-13(9-19-11(3)20-16)17(23)21-14(18(24)25)8-12-6-4-5-7-15(12)22/h4-7,9-10,14,22H,8H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyJFZCNNFTJABISP-UHFFFAOYSA-N
XLogP2.04
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid
CID 120701441
2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid
CID 120516086
3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid
CID 120533063
N-(3-indol-1-ylpropyl)-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide
CID 166207086
5-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 120687786
N-(2-hydroxy-1-phenylethyl)-2,4-dimethylpyrimidine-5-carboxamide
CID 110001315
N,2-dimethyl-N-[(1S)-1-phenylethyl]-4-propan-2-ylpyrimidine-5-carboxamide
CID 99801523
N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide
CID 146144823
2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120687818
N-(2H-benzotriazol-5-yl)-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide
CID 138041314
2-[[2-(naphthalene-1-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 77473542
2-[(2-hydroxyphenyl)methylsulfamoyl]propanoic acid
CID 114331355

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid (CID 138048370) is 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid is Cc1ncc(C(=O)NC(Cc2ccccc2O)C(=O)O)c(C(C)C)n1.
What is the InChIKey of 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is JFZCNNFTJABISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10(2)16-13(9-19-11(3)20-16)17(23)21-14(18(24)25)8-12-6-4-5-7-15(12)22/h4-7,9-10,14,22H,8H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid?
3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 138048370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).