(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid

C13H19N3O5 — CID 56774522

IUPAC(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-2-3-4-5-10(17)14-9(12(19)20)8-16-7-6-11(18)15-13(16)21/h6-7,9H,2-5,8H2,1H3,(H,14,17)(H,19,20)(H,15,18,21)/t9-/m0/s1
InChIKeyYNGHHKZISYCPRH-VIFPVBQESA-N
MW297.31 g/mol
LogP-0.31
Rot. Bonds8

About (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid

(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid (PubChem CID 56774522) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
PubChem CID56774522
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-2-3-4-5-10(17)14-9(12(19)20)8-16-7-6-11(18)15-13(16)21/h6-7,9H,2-5,8H2,1H3,(H,14,17)(H,19,20)(H,15,18,21)/t9-/m0/s1
InChIKeyYNGHHKZISYCPRH-VIFPVBQESA-N
XLogP-0.31
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
CID 4479246
(S)-1-(2-amino-2-carboxyethyl)-3-methylpyrimidine-2,4-dione
CID 11095939
3-[3-(2-Carboxyethyl)-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl]-L-Alanine
CID 11076522
(alphaS)-alpha-Amino-3,6-dihydro-2,6-dioxo-1(2H)-pyrimidinepropanoic acid
CID 167983
(S)-3-(2-amino-2-carboxyethyl)-1-carboxymethylpyrimidine-2,4-dione
CID 10988917
(2R)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
CID 11010618
(R)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimidine-2,4-dione
CID 11021987
(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
CID 11054302
(S)-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)acetic acid
CID 44413656
(S)-6-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)hexanoic acid
CID 44413657
(S)-6-amino-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetamido)hexanoic acid
CID 44413677
(S)-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)succinic acid
CID 44413722

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid (CID 56774522) is (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid is CCCCCC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid?
The InChIKey is YNGHHKZISYCPRH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O5/c1-2-3-4-5-10(17)14-9(12(19)20)8-16-7-6-11(18)15-13(16)21/h6-7,9H,2-5,8H2,1H3,(H,14,17)(H,19,20)(H,15,18,21)/t9-/m0/s1.
What are the key properties of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid?
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid is sourced from PubChem (CID 56774522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).