(2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione

C9H13N3O6 — CID 158870172

IUPAC(2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione
SMILESN[C@H](CCC(=O)O)C(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H9NO4.C4H4N2O2/c6-3(5(9)10)1-2-4(7)8;7-3-1-2-5-4(8)6-3/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H,(H2,5,6,7,8)/t3-;/m1./s1
InChIKeyJBSZFIKLSMSVJQ-AENDTGMFSA-N
MW259.22 g/mol
LogP-1.67
Rot. Bonds4

About (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione

(2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione (PubChem CID 158870172) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name(2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione
PubChem CID158870172
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Name(2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione
SMILESN[C@H](CCC(=O)O)C(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H9NO4.C4H4N2O2/c6-3(5(9)10)1-2-4(7)8;7-3-1-2-5-4(8)6-3/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H,(H2,5,6,7,8)/t3-;/m1./s1
InChIKeyJBSZFIKLSMSVJQ-AENDTGMFSA-N
XLogP-1.67
TPSA166.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)pentanedioic acid
CID 44413730
1-(3'-Amino-3'-carboxypropyl)uracil
CID 129661
alpha-Glutamylthymine
CID 196474
3-(Amino-3-carboxypropyl)uracil
CID 21924808
gamma-(n1-Uracilyl)-alpha-aminobutyric acid
CID 53462120
(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanedioic acid
CID 66988707
(2S)-2-amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid
CID 642655
2-Amino-5-(2,4-dioxopyrimidin-1-yl)pentanoic acid
CID 21588567
2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione
CID 21252811
2-amino-4-methylpentanoic acid;1H-pyrimidine-2,4-dione
CID 23042821
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid
CID 60831302
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid
CID 61152861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione?
The IUPAC name of (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione (CID 158870172) is (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione.
What is the SMILES notation for (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione?
The canonical SMILES for (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione is N[C@H](CCC(=O)O)C(=O)O.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione?
The InChIKey is JBSZFIKLSMSVJQ-AENDTGMFSA-N. The full InChI is InChI=1S/C5H9NO4.C4H4N2O2/c6-3(5(9)10)1-2-4(7)8;7-3-1-2-5-4(8)6-3/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H,(H2,5,6,7,8)/t3-;/m1./s1.
What are the key properties of (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione?
(2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione has a molecular weight of 259.22 g/mol, XLogP of -1.67, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-aminopentanedioic acid;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 158870172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).