2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid

C17H19N3O3 — CID 136547991

IUPAC2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid
SMILESCCC(CNC(=O)c1ccnc(C)n1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-3-17(16(22)23,13-7-5-4-6-8-13)11-19-15(21)14-9-10-18-12(2)20-14/h4-10H,3,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyDOXBACCKQGTLPZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.95
Rot. Bonds6

About 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid

2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid (PubChem CID 136547991) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid
PubChem CID136547991
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid
SMILESCCC(CNC(=O)c1ccnc(C)n1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-3-17(16(22)23,13-7-5-4-6-8-13)11-19-15(21)14-9-10-18-12(2)20-14/h4-10H,3,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyDOXBACCKQGTLPZ-UHFFFAOYSA-N
XLogP1.95
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid
CID 138054881
2-[[(3,5-dimethylpyridine-2-carbonyl)amino]methyl]-2-phenylbutanoic acid
CID 138054880
2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid
CID 138054879
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-methylpyrimidine-4-carboxamide
CID 47049468
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 47297279
(4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 99644169
2-[[(2-cyclopropylpyrimidine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 75497816
3-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701052
2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 47255196
5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685814
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide
CID 52536064
(2S)-2-[(2-methylpyrimidine-4-carbonyl)amino]propanoic acid
CID 110836208

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid?
The IUPAC name of 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid (CID 136547991) is 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid?
The canonical SMILES for 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid is CCC(CNC(=O)c1ccnc(C)n1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid?
The InChIKey is DOXBACCKQGTLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-17(16(22)23,13-7-5-4-6-8-13)11-19-15(21)14-9-10-18-12(2)20-14/h4-10H,3,11H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid?
2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid is sourced from PubChem (CID 136547991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).