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

C16H26N4O6 — CID 18433976

IUPAC2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCc1cn(CCN(CCNC(=O)OC(C)(C)C)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N4O6/c1-11-9-20(14(24)18-13(11)23)8-7-19(10-12(21)22)6-5-17-15(25)26-16(2,3)4/h9H,5-8,10H2,1-4H3,(H,17,25)(H,21,22)(H,18,23,24)
InChIKeyISFXMJDJTBARDV-UHFFFAOYSA-N
MW370.41 g/mol
LogP-0.24
Rot. Bonds8

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

2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (PubChem CID 18433976) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
PubChem CID18433976
Molecular FormulaC16H26N4O6
Molecular Weight370.41 g/mol
Exact Mass370.19
IUPAC Name2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCc1cn(CCN(CCNC(=O)OC(C)(C)C)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N4O6/c1-11-9-20(14(24)18-13(11)23)8-7-19(10-12(21)22)6-5-17-15(25)26-16(2,3)4/h9H,5-8,10H2,1-4H3,(H,17,25)(H,21,22)(H,18,23,24)
InChIKeyISFXMJDJTBARDV-UHFFFAOYSA-N
XLogP-0.24
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 5-0.24
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)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (CID 18433976) is 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is Cc1cn(CCN(CCNC(=O)OC(C)(C)C)CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The InChIKey is ISFXMJDJTBARDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O6/c1-11-9-20(14(24)18-13(11)23)8-7-19(10-12(21)22)6-5-17-15(25)26-16(2,3)4/h9H,5-8,10H2,1-4H3,(H,17,25)(H,21,22)(H,18,23,24).
What are the key properties of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid has a molecular weight of 370.41 g/mol, XLogP of -0.24, 8 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)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 18433976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).