4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C20H35NO8 — CID 87722888

IUPAC4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)C(CCC(=O)O)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO8/c1-18(2,3)27-15(24)12(10-11-13(22)23)21-14(16(25)28-19(4,5)6)17(26)29-20(7,8)9/h12,14,21H,10-11H2,1-9H3,(H,22,23)
InChIKeyFKRYMDDWVBZVOM-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.20
Rot. Bonds8

About 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 87722888) has the molecular formula C20H35NO8 and a molecular weight of 417.50 g/mol. Its IUPAC name is 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID87722888
Molecular FormulaC20H35NO8
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Name4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)C(CCC(=O)O)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO8/c1-18(2,3)27-15(24)12(10-11-13(22)23)21-14(16(25)28-19(4,5)6)17(26)29-20(7,8)9/h12,14,21H,10-11H2,1-9H3,(H,22,23)
InChIKeyFKRYMDDWVBZVOM-UHFFFAOYSA-N
XLogP2.20
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
(4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175996774
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 87722888) is 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)C(CCC(=O)O)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is FKRYMDDWVBZVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO8/c1-18(2,3)27-15(24)12(10-11-13(22)23)21-14(16(25)28-19(4,5)6)17(26)29-20(7,8)9/h12,14,21H,10-11H2,1-9H3,(H,22,23).
What are the key properties of 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 417.50 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 87722888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).