(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid

C9H11N3O3 — CID 78955615

IUPAC(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccncn1
InChIInChI=1S/C9H11N3O3/c1-6(13)12-8(4-9(14)15)7-2-3-10-5-11-7/h2-3,5,8H,4H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyOPKVQKZAVVQRSL-QMMMGPOBSA-N
MW209.21 g/mol
LogP0.13
Rot. Bonds4

About (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid

(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid (PubChem CID 78955615) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid
PubChem CID78955615
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Name(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccncn1
InChIInChI=1S/C9H11N3O3/c1-6(13)12-8(4-9(14)15)7-2-3-10-5-11-7/h2-3,5,8H,4H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyOPKVQKZAVVQRSL-QMMMGPOBSA-N
XLogP0.13
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrimidin-4-ylbutanoic acid
CID 82597054
4-amino-3-pyrimidin-4-ylbutanoic acid
CID 66097677
3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid
CID 116833998
(3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 104862990
(3R)-3-acetamido-3-quinolin-8-ylpropanoic acid
CID 63968660
3-acetamido-3-quinolin-4-ylpropanoic acid
CID 63868077
3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid
CID 116833981
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
(3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid
CID 104939477
(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
CID 78947504
2-amino-2-pyrimidin-4-ylacetic acid
CID 23132468
3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid
CID 116833984

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid?
The IUPAC name of (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid (CID 78955615) is (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid is CC(=O)N[C@@H](CC(=O)O)c1ccncn1.
What is the InChIKey of (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid?
The InChIKey is OPKVQKZAVVQRSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-6(13)12-8(4-9(14)15)7-2-3-10-5-11-7/h2-3,5,8H,4H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid?
(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid has a molecular weight of 209.21 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid is sourced from PubChem (CID 78955615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).