(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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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).