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

C16H17N3O3 — CID 99644169

IUPAC(4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid
SMILESCc1nccc(C(=O)N[C@@H](CCC(=O)O)c2ccccc2)n1
InChIInChI=1S/C16H17N3O3/c1-11-17-10-9-14(18-11)16(22)19-13(7-8-15(20)21)12-5-3-2-4-6-12/h2-6,9-10,13H,7-8H2,1H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyOKZBUNSGTNPIFM-ZDUSSCGKSA-N
MW299.33 g/mol
LogP2.12
Rot. Bonds6

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

(4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 99644169) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID99644169
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid
SMILESCc1nccc(C(=O)N[C@@H](CCC(=O)O)c2ccccc2)n1
InChIInChI=1S/C16H17N3O3/c1-11-17-10-9-14(18-11)16(22)19-13(7-8-15(20)21)12-5-3-2-4-6-12/h2-6,9-10,13H,7-8H2,1H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyOKZBUNSGTNPIFM-ZDUSSCGKSA-N
XLogP2.12
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]pyrimidine-4-carboxamide
CID 94821155
methyl (2R)-2-[(2-methylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 99803493
(2S)-2-[(2-methylpyrimidine-4-carbonyl)amino]propanoic acid
CID 110836208
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]-4-phenylbutanoic acid
CID 119201237
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
N-(2-hydroxy-1-phenylethyl)-6-methylpyridine-2-carboxamide
CID 63184440
4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 119201012
N-(1-phenylpropyl)pyridine-2-carboxamide
CID 5305559
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099
4-[(2-cyclobutyloxypyridine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 120518914

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of (4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid (CID 99644169) is (4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid is Cc1nccc(C(=O)N[C@@H](CCC(=O)O)c2ccccc2)n1.
What is the InChIKey of (4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is OKZBUNSGTNPIFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11-17-10-9-14(18-11)16(22)19-13(7-8-15(20)21)12-5-3-2-4-6-12/h2-6,9-10,13H,7-8H2,1H3,(H,19,22)(H,20,21)/t13-/m0/s1.
What are the key properties of (4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid?
(4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 99644169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).