2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid

C15H22N4O7 — CID 18426532

IUPAC2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H22N4O7/c1-15(2,3)26-14(25)16-4-5-19(8-11(21)22)10(20)6-9-7-17-13(24)18-12(9)23/h7H,4-6,8H2,1-3H3,(H,16,25)(H,21,22)(H2,17,18,23,24)
InChIKeyHARWHLMFGYGUET-UHFFFAOYSA-N
MW370.36 g/mol
LogP-0.96
Rot. Bonds7

About 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid

2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (PubChem CID 18426532) has the molecular formula C15H22N4O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
PubChem CID18426532
Molecular FormulaC15H22N4O7
Molecular Weight370.36 g/mol
Exact Mass370.15
IUPAC Name2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H22N4O7/c1-15(2,3)26-14(25)16-4-5-19(8-11(21)22)10(20)6-9-7-17-13(24)18-12(9)23/h7H,4-6,8H2,1-3H3,(H,16,25)(H,21,22)(H2,17,18,23,24)
InChIKeyHARWHLMFGYGUET-UHFFFAOYSA-N
XLogP-0.96
TPSA161.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (CID 18426532) is 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The InChIKey is HARWHLMFGYGUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O7/c1-15(2,3)26-14(25)16-4-5-19(8-11(21)22)10(20)6-9-7-17-13(24)18-12(9)23/h7H,4-6,8H2,1-3H3,(H,16,25)(H,21,22)(H2,17,18,23,24).
What are the key properties of 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid has a molecular weight of 370.36 g/mol, XLogP of -0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 18426532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).