2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid

C17H26N4O7 — CID 22737578

IUPAC2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)C(C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-10-8-20(15(26)19-13(10)23)9-12(22)21(11(2)14(24)25)7-6-18-16(27)28-17(3,4)5/h8,11H,6-7,9H2,1-5H3,(H,18,27)(H,24,25)(H,19,23,26)
InChIKeyLKAXZAQFJFUOHF-UHFFFAOYSA-N
MW398.42 g/mol
LogP-0.33
Rot. Bonds7

About 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid

2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid (PubChem CID 22737578) has the molecular formula C17H26N4O7 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
PubChem CID22737578
Molecular FormulaC17H26N4O7
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)C(C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-10-8-20(15(26)19-13(10)23)9-12(22)21(11(2)14(24)25)7-6-18-16(27)28-17(3,4)5/h8,11H,6-7,9H2,1-5H3,(H,18,27)(H,24,25)(H,19,23,26)
InChIKeyLKAXZAQFJFUOHF-UHFFFAOYSA-N
XLogP-0.33
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid (CID 22737578) is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid is Cc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)C(C)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
The InChIKey is LKAXZAQFJFUOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O7/c1-10-8-20(15(26)19-13(10)23)9-12(22)21(11(2)14(24)25)7-6-18-16(27)28-17(3,4)5/h8,11H,6-7,9H2,1-5H3,(H,18,27)(H,24,25)(H,19,23,26).
What are the key properties of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid has a molecular weight of 398.42 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid is sourced from PubChem (CID 22737578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).