2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

C13H18N4O6 — CID 167509110

IUPAC2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CC(=O)O)CC(C)NC=O)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N4O6/c1-8-3-17(13(23)15-12(8)22)5-10(19)16(6-11(20)21)4-9(2)14-7-18/h3,7,9H,4-6H2,1-2H3,(H,14,18)(H,20,21)(H,15,22,23)
InChIKeyIGGQPLLUKHWOPJ-UHFFFAOYSA-N
MW326.31 g/mol
LogP-2.11
Rot. Bonds8

About 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (PubChem CID 167509110) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
PubChem CID167509110
Molecular FormulaC13H18N4O6
Molecular Weight326.31 g/mol
Exact Mass326.12
IUPAC Name2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CC(=O)O)CC(C)NC=O)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N4O6/c1-8-3-17(13(23)15-12(8)22)5-10(19)16(6-11(20)21)4-9(2)14-7-18/h3,7,9H,4-6H2,1-2H3,(H,14,18)(H,20,21)(H,15,22,23)
InChIKeyIGGQPLLUKHWOPJ-UHFFFAOYSA-N
XLogP-2.11
TPSA141.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
2-[2-acetamidoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid;ethane
CID 143450884
CID 70943586
CID 70943586
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
[5-(methylamino)-6-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(2-oxopropyl)amino]hexyl]azanium
CID 162471982
ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 91000397
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 10713526
N-(2-aminoethyl)-N-(3,3-dimethyl-2-oxobutyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 58903954
2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 70284609
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
CID 11081955
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate
CID 140514369

Frequently Asked Questions

What is the IUPAC name of 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (CID 167509110) is 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is Cc1cn(CC(=O)N(CC(=O)O)CC(C)NC=O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The InChIKey is IGGQPLLUKHWOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O6/c1-8-3-17(13(23)15-12(8)22)5-10(19)16(6-11(20)21)4-9(2)14-7-18/h3,7,9H,4-6H2,1-2H3,(H,14,18)(H,20,21)(H,15,22,23).
What are the key properties of 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid has a molecular weight of 326.31 g/mol, XLogP of -2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 167509110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).