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

C12H16N4O6 — CID 101202246

IUPAC(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid
SMILESNc1ccn(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c(=O)n1
InChIInChI=1S/C12H16N4O6/c13-8-3-5-16(12(22)15-8)6-4-9(17)14-7(11(20)21)1-2-10(18)19/h3,5,7H,1-2,4,6H2,(H,14,17)(H,18,19)(H,20,21)(H2,13,15,22)/t7-/m0/s1
InChIKeySDDBROGCYKDRBS-ZETCQYMHSA-N
MW312.28 g/mol
LogP-1.35
Rot. Bonds8

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

(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid (PubChem CID 101202246) has the molecular formula C12H16N4O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid
PubChem CID101202246
Molecular FormulaC12H16N4O6
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid
SMILESNc1ccn(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c(=O)n1
InChIInChI=1S/C12H16N4O6/c13-8-3-5-16(12(22)15-8)6-4-9(17)14-7(11(20)21)1-2-10(18)19/h3,5,7H,1-2,4,6H2,(H,14,17)(H,18,19)(H,20,21)(H2,13,15,22)/t7-/m0/s1
InChIKeySDDBROGCYKDRBS-ZETCQYMHSA-N
XLogP-1.35
TPSA164.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 139059715
2-[4-Amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid
CID 175028795
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]pentanedioic acid
CID 60832493
(2S)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanedioic acid
CID 61151882
(2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid
CID 101007425
(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid
CID 101202248
(2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid
CID 101202249
2-Amino-4-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 102467211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid (CID 101202246) is (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid is Nc1ccn(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c(=O)n1.
What is the InChIKey of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid?
The InChIKey is SDDBROGCYKDRBS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N4O6/c13-8-3-5-16(12(22)15-8)6-4-9(17)14-7(11(20)21)1-2-10(18)19/h3,5,7H,1-2,4,6H2,(H,14,17)(H,18,19)(H,20,21)(H2,13,15,22)/t7-/m0/s1.
What are the key properties of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid?
(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid has a molecular weight of 312.28 g/mol, XLogP of -1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid is sourced from PubChem (CID 101202246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).