(2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid

C16H16N4O6 — CID 57014043

IUPAC(2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid
SMILESNc1cnc(-c2ccccc2)n(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c1=O
InChIInChI=1S/C16H16N4O6/c17-10-7-18-14(9-4-2-1-3-5-9)20(15(10)24)8-12(21)19-11(16(25)26)6-13(22)23/h1-5,7,11H,6,8,17H2,(H,19,21)(H,22,23)(H,25,26)/t11-/m0/s1
InChIKeyRRQCAAZKUQBNSC-NSHDSACASA-N
MW360.33 g/mol
LogP-0.46
Rot. Bonds7

About (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid

(2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid (PubChem CID 57014043) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid
PubChem CID57014043
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC Name(2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid
SMILESNc1cnc(-c2ccccc2)n(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c1=O
InChIInChI=1S/C16H16N4O6/c17-10-7-18-14(9-4-2-1-3-5-9)20(15(10)24)8-12(21)19-11(16(25)26)6-13(22)23/h1-5,7,11H,6,8,17H2,(H,19,21)(H,22,23)(H,25,26)/t11-/m0/s1
InChIKeyRRQCAAZKUQBNSC-NSHDSACASA-N
XLogP-0.46
TPSA164.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid (CID 57014043) is (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid is Nc1cnc(-c2ccccc2)n(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c1=O.
What is the InChIKey of (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid?
The InChIKey is RRQCAAZKUQBNSC-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N4O6/c17-10-7-18-14(9-4-2-1-3-5-9)20(15(10)24)8-12(21)19-11(16(25)26)6-13(22)23/h1-5,7,11H,6,8,17H2,(H,19,21)(H,22,23)(H,25,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid?
(2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid has a molecular weight of 360.33 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]butanedioic acid is sourced from PubChem (CID 57014043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).