2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid

C12H16N4O5 — CID 166460117

IUPAC2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid
SMILESO=CNCCN(CC(=O)O)C(=O)CCn1cccnc1=O
InChIInChI=1S/C12H16N4O5/c17-9-13-4-7-16(8-11(19)20)10(18)2-6-15-5-1-3-14-12(15)21/h1,3,5,9H,2,4,6-8H2,(H,13,17)(H,19,20)
InChIKeyOGNRXCYQEQTZMP-UHFFFAOYSA-N
MW296.28 g/mol
LogP-1.71
Rot. Bonds9

About 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid

2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid (PubChem CID 166460117) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid
PubChem CID166460117
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid
SMILESO=CNCCN(CC(=O)O)C(=O)CCn1cccnc1=O
InChIInChI=1S/C12H16N4O5/c17-9-13-4-7-16(8-11(19)20)10(18)2-6-15-5-1-3-14-12(15)21/h1,3,5,9H,2,4,6-8H2,(H,13,17)(H,19,20)
InChIKeyOGNRXCYQEQTZMP-UHFFFAOYSA-N
XLogP-1.71
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Fermium;prop-2-enyl 2-[2-(oxomethylamino)ethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetate
CID 166460079
Ethane;fermium;prop-2-enyl 2-[2-(oxomethylamino)ethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetate
CID 166460115
Fermium;2-[2-(oxomethylamino)ethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid
CID 166460116
2-[3-(2-Oxopyrimidin-1-yl)propanoylamino]acetic acid
CID 175842758
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 43354446
3-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43354788
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43355310
2-[[2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]acetic acid
CID 43465323
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43469357
(2S)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 61132202
2-Acetamido-3-(2-oxopyrimidin-1-yl)propanoic acid
CID 64583091
Methyl 2-acetamido-3-(2-oxopyrimidin-1-yl)propanoate
CID 65442416

Frequently Asked Questions

What is the IUPAC name of 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid (CID 166460117) is 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid is O=CNCCN(CC(=O)O)C(=O)CCn1cccnc1=O.
What is the InChIKey of 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid?
The InChIKey is OGNRXCYQEQTZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-9-13-4-7-16(8-11(19)20)10(18)2-6-15-5-1-3-14-12(15)21/h1,3,5,9H,2,4,6-8H2,(H,13,17)(H,19,20).
What are the key properties of 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid?
2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid has a molecular weight of 296.28 g/mol, XLogP of -1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-formamidoethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 166460117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).