(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid

C11H15N5O5 — CID 101202248

IUPAC(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C11H15N5O5/c12-7-1-3-16(11(21)15-7)4-2-9(18)14-6(10(19)20)5-8(13)17/h1,3,6H,2,4-5H2,(H2,13,17)(H,14,18)(H,19,20)(H2,12,15,21)/t6-/m0/s1
InChIKeyMEQCUSKGXMBIJL-LURJTMIESA-N
MW297.27 g/mol
LogP-2.34
Rot. Bonds7

About (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid (PubChem CID 101202248) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid
PubChem CID101202248
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C11H15N5O5/c12-7-1-3-16(11(21)15-7)4-2-9(18)14-6(10(19)20)5-8(13)17/h1,3,6H,2,4-5H2,(H2,13,17)(H,14,18)(H,19,20)(H2,12,15,21)/t6-/m0/s1
InChIKeyMEQCUSKGXMBIJL-LURJTMIESA-N
XLogP-2.34
TPSA170.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid
CID 101005574
(2R)-4-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxobutanoic acid
CID 107820981
4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 43357084
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
CID 95048788
(2R)-4-amino-2-[(1-methylpyrazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821158
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843
(2S)-4-amino-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-oxobutanoic acid
CID 107824603

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid (CID 101202248) is (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid?
The InChIKey is MEQCUSKGXMBIJL-LURJTMIESA-N. The full InChI is InChI=1S/C11H15N5O5/c12-7-1-3-16(11(21)15-7)4-2-9(18)14-6(10(19)20)5-8(13)17/h1,3,6H,2,4-5H2,(H2,13,17)(H,14,18)(H,19,20)(H2,12,15,21)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid has a molecular weight of 297.27 g/mol, XLogP of -2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 101202248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).