ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate

C14H20N4O6 — CID 91000397

IUPACethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N(CC(N)=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N4O6/c1-4-24-13(22)9(3)18(6-10(15)19)11(20)7-17-5-8(2)12(21)16-14(17)23/h5,9H,4,6-7H2,1-3H3,(H2,15,19)(H,16,21,23)/t9-/m0/s1
InChIKeyOJVPCPFSMJEMIF-VIFPVBQESA-N
MW340.34 g/mol
LogP-1.89
Rot. Bonds7

About ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate

ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate (PubChem CID 91000397) has the molecular formula C14H20N4O6 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
PubChem CID91000397
Molecular FormulaC14H20N4O6
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Nameethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N(CC(N)=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N4O6/c1-4-24-13(22)9(3)18(6-10(15)19)11(20)7-17-5-8(2)12(21)16-14(17)23/h5,9H,4,6-7H2,1-3H3,(H2,15,19)(H,16,21,23)/t9-/m0/s1
InChIKeyOJVPCPFSMJEMIF-VIFPVBQESA-N
XLogP-1.89
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate with MolForge

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Related Compounds

N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 10738158
ethyl (2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 101070065
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 46999441
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
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
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
(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
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 67297359
CID 70943586
CID 70943586

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate (CID 91000397) is ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate is CCOC(=O)[C@H](C)N(CC(N)=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
The InChIKey is OJVPCPFSMJEMIF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N4O6/c1-4-24-13(22)9(3)18(6-10(15)19)11(20)7-17-5-8(2)12(21)16-14(17)23/h5,9H,4,6-7H2,1-3H3,(H2,15,19)(H,16,21,23)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate has a molecular weight of 340.34 g/mol, XLogP of -1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 91000397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).