3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid

C13H13N3O7 — CID 11544327

IUPAC3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid
SMILESN[C@@H](Cn1ccc(=O)n(Cc2ccoc2C(=O)O)c1=O)C(=O)O
InChIInChI=1S/C13H13N3O7/c14-8(11(18)19)6-15-3-1-9(17)16(13(15)22)5-7-2-4-23-10(7)12(20)21/h1-4,8H,5-6,14H2,(H,18,19)(H,20,21)/t8-/m0/s1
InChIKeyAUOKOTNIRWRURV-QMMMGPOBSA-N
MW323.26 g/mol
LogP-1.24
Rot. Bonds6

About 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid

3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 11544327) has the molecular formula C13H13N3O7 and a molecular weight of 323.26 g/mol. Its IUPAC name is 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid
PubChem CID11544327
Molecular FormulaC13H13N3O7
Molecular Weight323.26 g/mol
Exact Mass323.08
IUPAC Name3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid
SMILESN[C@@H](Cn1ccc(=O)n(Cc2ccoc2C(=O)O)c1=O)C(=O)O
InChIInChI=1S/C13H13N3O7/c14-8(11(18)19)6-15-3-1-9(17)16(13(15)22)5-7-2-4-23-10(7)12(20)21/h1-4,8H,5-6,14H2,(H,18,19)(H,20,21)/t8-/m0/s1
InChIKeyAUOKOTNIRWRURV-QMMMGPOBSA-N
XLogP-1.24
TPSA157.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid (CID 11544327) is 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid is N[C@@H](Cn1ccc(=O)n(Cc2ccoc2C(=O)O)c1=O)C(=O)O.
What is the InChIKey of 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is AUOKOTNIRWRURV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13N3O7/c14-8(11(18)19)6-15-3-1-9(17)16(13(15)22)5-7-2-4-23-10(7)12(20)21/h1-4,8H,5-6,14H2,(H,18,19)(H,20,21)/t8-/m0/s1.
What are the key properties of 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid?
3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 323.26 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 11544327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).