(2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid

C8H10N4O4 — CID 170357922

IUPAC(2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid
SMILESNC(=O)C[C@H](Nc1ccnc(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H10N4O4/c9-5(13)3-4(7(14)15)11-6-1-2-10-8(16)12-6/h1-2,4H,3H2,(H2,9,13)(H,14,15)(H2,10,11,12,16)/t4-/m0/s1
InChIKeyAHCLZYZIIOYBHC-BYPYZUCNSA-N
MW226.19 g/mol
LogP-1.49
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid

(2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid (PubChem CID 170357922) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid
PubChem CID170357922
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name(2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid
SMILESNC(=O)C[C@H](Nc1ccnc(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H10N4O4/c9-5(13)3-4(7(14)15)11-6-1-2-10-8(16)12-6/h1-2,4H,3H2,(H2,9,13)(H,14,15)(H2,10,11,12,16)/t4-/m0/s1
InChIKeyAHCLZYZIIOYBHC-BYPYZUCNSA-N
XLogP-1.49
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid (CID 170357922) is (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid is NC(=O)C[C@H](Nc1ccnc(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid?
The InChIKey is AHCLZYZIIOYBHC-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10N4O4/c9-5(13)3-4(7(14)15)11-6-1-2-10-8(16)12-6/h1-2,4H,3H2,(H2,9,13)(H,14,15)(H2,10,11,12,16)/t4-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid has a molecular weight of 226.19 g/mol, XLogP of -1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoic acid is sourced from PubChem (CID 170357922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).