2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C16H24N4O7 — CID 19076258

IUPAC2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1cn(C(=O)NC(CCCNC(=O)OC(C)(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H24N4O7/c1-9-8-20(14(25)19-11(9)21)13(24)18-10(12(22)23)6-5-7-17-15(26)27-16(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,26)(H,18,24)(H,22,23)(H,19,21,25)
InChIKeySNZQEVBNSRTKEX-UHFFFAOYSA-N
MW384.39 g/mol
LogP0.16
Rot. Bonds6

About 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 19076258) has the molecular formula C16H24N4O7 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID19076258
Molecular FormulaC16H24N4O7
Molecular Weight384.39 g/mol
Exact Mass384.16
IUPAC Name2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1cn(C(=O)NC(CCCNC(=O)OC(C)(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H24N4O7/c1-9-8-20(14(25)19-11(9)21)13(24)18-10(12(22)23)6-5-7-17-15(26)27-16(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,26)(H,18,24)(H,22,23)(H,19,21,25)
InChIKeySNZQEVBNSRTKEX-UHFFFAOYSA-N
XLogP0.16
TPSA159.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 19076258) is 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is Cc1cn(C(=O)NC(CCCNC(=O)OC(C)(C)C)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is SNZQEVBNSRTKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O7/c1-9-8-20(14(25)19-11(9)21)13(24)18-10(12(22)23)6-5-7-17-15(26)27-16(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,26)(H,18,24)(H,22,23)(H,19,21,25).
What are the key properties of 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 384.39 g/mol, XLogP of 0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2,4-dioxopyrimidine-1-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 19076258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).