3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid

C14H23N5O4 — CID 142076910

IUPAC3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCCC(=O)NC2=NCCCN2)C1=O
InChIInChI=1S/C14H23N5O4/c20-11(17-13-15-5-2-6-16-13)3-1-7-18-9-10-19(14(18)23)8-4-12(21)22/h1-10H2,(H,21,22)(H2,15,16,17,20)
InChIKeyFLJMIIZLVDEPEQ-UHFFFAOYSA-N
MW325.37 g/mol
LogP-0.56
Rot. Bonds7

About 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid

3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid (PubChem CID 142076910) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid
PubChem CID142076910
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Name3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCCC(=O)NC2=NCCCN2)C1=O
InChIInChI=1S/C14H23N5O4/c20-11(17-13-15-5-2-6-16-13)3-1-7-18-9-10-19(14(18)23)8-4-12(21)22/h1-10H2,(H,21,22)(H2,15,16,17,20)
InChIKeyFLJMIIZLVDEPEQ-UHFFFAOYSA-N
XLogP-0.56
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
CID 59881669
3-[3-[4-(4,6-Diazaspiro[2.5]oct-5-en-5-ylamino)-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 142076892
3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 142076912

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid (CID 142076910) is 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid is O=C(O)CCN1CCN(CCCC(=O)NC2=NCCCN2)C1=O.
What is the InChIKey of 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is FLJMIIZLVDEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4/c20-11(17-13-15-5-2-6-16-13)3-1-7-18-9-10-19(14(18)23)8-4-12(21)22/h1-10H2,(H,21,22)(H2,15,16,17,20).
What are the key properties of 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid?
3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 325.37 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 142076910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).