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

C16H24N4O7 — CID 4070836

IUPAC2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H24N4O7/c1-10-7-20(14(25)18-13(10)24)8-11(21)19(9-12(22)23)6-5-17-15(26)27-16(2,3)4/h7H,5-6,8-9H2,1-4H3,(H,17,26)(H,22,23)(H,18,24,25)
InChIKeyWOTJPRVGZZWRGT-UHFFFAOYSA-N
MW384.39 g/mol
LogP-0.72
Rot. Bonds7

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

2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (PubChem CID 4070836) has the molecular formula C16H24N4O7 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
PubChem CID4070836
Molecular FormulaC16H24N4O7
Molecular Weight384.39 g/mol
Exact Mass384.16
IUPAC Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H24N4O7/c1-10-7-20(14(25)18-13(10)24)8-11(21)19(9-12(22)23)6-5-17-15(26)27-16(2,3)4/h7H,5-6,8-9H2,1-4H3,(H,17,26)(H,22,23)(H,18,24,25)
InChIKeyWOTJPRVGZZWRGT-UHFFFAOYSA-N
XLogP-0.72
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 5-0.72
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]acetic acid?
The IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (CID 4070836) is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[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)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is Cc1cn(CC(=O)N(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)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The InChIKey is WOTJPRVGZZWRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O7/c1-10-7-20(14(25)18-13(10)24)8-11(21)19(9-12(22)23)6-5-17-15(26)27-16(2,3)4/h7H,5-6,8-9H2,1-4H3,(H,17,26)(H,22,23)(H,18,24,25).
What are the key properties of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid has a molecular weight of 384.39 g/mol, XLogP of -0.72, 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]acetic acid is sourced from PubChem (CID 4070836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).