2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid

C18H29N3O8 — CID 122617021

IUPAC2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid
SMILESCC(C)(C)OC(=O)NCCCCN1CC(=O)N(C(CCC(=O)O)C(=O)O)C(=O)C1
InChIInChI=1S/C18H29N3O8/c1-18(2,3)29-17(28)19-8-4-5-9-20-10-13(22)21(14(23)11-20)12(16(26)27)6-7-15(24)25/h12H,4-11H2,1-3H3,(H,19,28)(H,24,25)(H,26,27)
InChIKeyBRUQQYFCAWAQJL-UHFFFAOYSA-N
MW415.44 g/mol
LogP0.28
Rot. Bonds10

About 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid

2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid (PubChem CID 122617021) has the molecular formula C18H29N3O8 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid
PubChem CID122617021
Molecular FormulaC18H29N3O8
Molecular Weight415.44 g/mol
Exact Mass415.20
IUPAC Name2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid
SMILESCC(C)(C)OC(=O)NCCCCN1CC(=O)N(C(CCC(=O)O)C(=O)O)C(=O)C1
InChIInChI=1S/C18H29N3O8/c1-18(2,3)29-17(28)19-8-4-5-9-20-10-13(22)21(14(23)11-20)12(16(26)27)6-7-15(24)25/h12H,4-11H2,1-3H3,(H,19,28)(H,24,25)(H,26,27)
InChIKeyBRUQQYFCAWAQJL-UHFFFAOYSA-N
XLogP0.28
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 122597834
2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169324201
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168503185
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid?
The IUPAC name of 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid (CID 122617021) is 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid.
What is the SMILES notation for 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid?
The canonical SMILES for 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid is CC(C)(C)OC(=O)NCCCCN1CC(=O)N(C(CCC(=O)O)C(=O)O)C(=O)C1.
What is the InChIKey of 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid?
The InChIKey is BRUQQYFCAWAQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O8/c1-18(2,3)29-17(28)19-8-4-5-9-20-10-13(22)21(14(23)11-20)12(16(26)27)6-7-15(24)25/h12H,4-11H2,1-3H3,(H,19,28)(H,24,25)(H,26,27).
What are the key properties of 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid?
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid has a molecular weight of 415.44 g/mol, XLogP of 0.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid is sourced from PubChem (CID 122617021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).