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

C12H15FN4O6 — CID 143914917

IUPAC2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)F)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H15FN4O6/c1-7-4-17(12(23)15-10(7)21)5-8(18)16(6-9(19)20)3-2-14-11(13)22/h4H,2-3,5-6H2,1H3,(H,14,22)(H,19,20)(H,15,21,23)
InChIKeyWOJKZQRXAIGADK-UHFFFAOYSA-N
MW330.27 g/mol
LogP-1.56
Rot. Bonds7

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

2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (PubChem CID 143914917) has the molecular formula C12H15FN4O6 and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
PubChem CID143914917
Molecular FormulaC12H15FN4O6
Molecular Weight330.27 g/mol
Exact Mass330.10
IUPAC Name2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)F)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H15FN4O6/c1-7-4-17(12(23)15-10(7)21)5-8(18)16(6-9(19)20)3-2-14-11(13)22/h4H,2-3,5-6H2,1H3,(H,14,22)(H,19,20)(H,15,21,23)
InChIKeyWOJKZQRXAIGADK-UHFFFAOYSA-N
XLogP-1.56
TPSA141.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-acetamidoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid;ethane
CID 143450884
CID 70943586
CID 70943586
2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 167509110
N-(2-aminoethyl)-N-(3,3-dimethyl-2-oxobutyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 58903954
methyl 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 15341977
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate
CID 140514369
(2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 25034631
2-[2-[[(2S,4R)-4-[(4-methoxyphenyl)-diphenylmethoxy]-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 101011939
CID 11513599
CID 11513599
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
2-[2-[[(2R)-6-amino-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]hexanoyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 102407666
2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 71722646

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (CID 143914917) is 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is Cc1cn(CC(=O)N(CCNC(=O)F)CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The InChIKey is WOJKZQRXAIGADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O6/c1-7-4-17(12(23)15-10(7)21)5-8(18)16(6-9(19)20)3-2-14-11(13)22/h4H,2-3,5-6H2,1H3,(H,14,22)(H,19,20)(H,15,21,23).
What are the key properties of 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid has a molecular weight of 330.27 g/mol, XLogP of -1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 143914917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).