(2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid

C8H12N4O3 — CID 175718537

IUPAC(2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC1=CC=NCN1)C(=O)O
InChIInChI=1S/C8H12N4O3/c9-6(13)3-5(8(14)15)12-7-1-2-10-4-11-7/h1-2,5,11-12H,3-4H2,(H2,9,13)(H,14,15)/t5-/m0/s1
InChIKeyFHYWIXQTIJJWMF-YFKPBYRVSA-N
MW212.21 g/mol
LogP-1.62
Rot. Bonds5

About (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid (PubChem CID 175718537) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid
PubChem CID175718537
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name(2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC1=CC=NCN1)C(=O)O
InChIInChI=1S/C8H12N4O3/c9-6(13)3-5(8(14)15)12-7-1-2-10-4-11-7/h1-2,5,11-12H,3-4H2,(H2,9,13)(H,14,15)/t5-/m0/s1
InChIKeyFHYWIXQTIJJWMF-YFKPBYRVSA-N
XLogP-1.62
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid (CID 175718537) is (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid is NC(=O)C[C@H](NC1=CC=NCN1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid?
The InChIKey is FHYWIXQTIJJWMF-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N4O3/c9-6(13)3-5(8(14)15)12-7-1-2-10-4-11-7/h1-2,5,11-12H,3-4H2,(H2,9,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid has a molecular weight of 212.21 g/mol, XLogP of -1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(1,2-dihydropyrimidin-6-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 175718537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).