(2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid

C9H13N3O4 — CID 642655

IUPAC(2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid
SMILESN[C@@H](CCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O4/c10-6(8(14)15)2-1-4-12-5-3-7(13)11-9(12)16/h3,5-6H,1-2,4,10H2,(H,14,15)(H,11,13,16)/t6-/m0/s1
InChIKeyIOBNGWHKQIMVAT-LURJTMIESA-N
MW227.22 g/mol
LogP-1.27
Rot. Bonds5

About (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid

(2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid (PubChem CID 642655) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid
PubChem CID642655
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid
SMILESN[C@@H](CCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O4/c10-6(8(14)15)2-1-4-12-5-3-7(13)11-9(12)16/h3,5-6H,1-2,4,10H2,(H,14,15)(H,11,13,16)/t6-/m0/s1
InChIKeyIOBNGWHKQIMVAT-LURJTMIESA-N
XLogP-1.27
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2h)-yl)pentanoic acid
CID 256688
(S)-5-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)-5-oxopentanoic acid
CID 44413723
1-(3'-Amino-3'-carboxypropyl)uracil
CID 129661
3-(Amino-3-carboxypropyl)uracil
CID 21924808
gamma-(n1-Uracilyl)-alpha-aminobutyric acid
CID 53462120
2-[4-(2,4-Dioxopyrimidin-1-yl)butoxycarbonylamino]-5-ureido-pentanoic acid
CID 391687
2-[5-(2,4-Dioxopyrimidin-1-yl)pentoxycarbonylamino]-5-ureido-pentanoic acid
CID 391688
2-[6-(2,4-Dioxopyrimidin-1-yl)hexoxycarbonylamino]-5-ureido-pentanoic acid
CID 391689
2-Amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid
CID 58503440
2-Acetamido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid
CID 70667708
5-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-2-formamido-5-oxopentanoic acid
CID 89374197
Methyl 5-(2,4-dioxopyrimidin-1-yl)pentanoate
CID 308706

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid?
The IUPAC name of (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid (CID 642655) is (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid is N[C@@H](CCCn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid?
The InChIKey is IOBNGWHKQIMVAT-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O4/c10-6(8(14)15)2-1-4-12-5-3-7(13)11-9(12)16/h3,5-6H,1-2,4,10H2,(H,14,15)(H,11,13,16)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid?
(2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid is sourced from PubChem (CID 642655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).