3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid

C16H25N5O6 — CID 70000142

IUPAC3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)NCCC(=O)O)c1ccnc(=O)[nH]1
InChIInChI=1S/C16H25N5O6/c1-16(2,3)27-15(26)19-8-9-21(11-4-6-18-14(25)20-11)10-12(22)17-7-5-13(23)24/h4,6H,5,7-10H2,1-3H3,(H,17,22)(H,19,26)(H,23,24)(H,18,20,25)
InChIKeyLTNVTBKGTLARRD-UHFFFAOYSA-N
MW383.41 g/mol
LogP-0.31
Rot. Bonds9

About 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid

3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid (PubChem CID 70000142) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid
PubChem CID70000142
Molecular FormulaC16H25N5O6
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)NCCC(=O)O)c1ccnc(=O)[nH]1
InChIInChI=1S/C16H25N5O6/c1-16(2,3)27-15(26)19-8-9-21(11-4-6-18-14(25)20-11)10-12(22)17-7-5-13(23)24/h4,6H,5,7-10H2,1-3H3,(H,17,22)(H,19,26)(H,23,24)(H,18,20,25)
InChIKeyLTNVTBKGTLARRD-UHFFFAOYSA-N
XLogP-0.31
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid (CID 70000142) is 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid is CC(C)(C)OC(=O)NCCN(CC(=O)NCCC(=O)O)c1ccnc(=O)[nH]1.
What is the InChIKey of 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid?
The InChIKey is LTNVTBKGTLARRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O6/c1-16(2,3)27-15(26)19-8-9-21(11-4-6-18-14(25)20-11)10-12(22)17-7-5-13(23)24/h4,6H,5,7-10H2,1-3H3,(H,17,22)(H,19,26)(H,23,24)(H,18,20,25).
What are the key properties of 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid?
3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid has a molecular weight of 383.41 g/mol, XLogP of -0.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 70000142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).