2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid

C14H25NO6 — CID 155253256

IUPAC2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)CCCCCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H25NO6/c1-14(2,3)21-12(18)7-5-4-6-8-15-10(13(19)20)9-11(16)17/h10,15H,4-9H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyCFARKJUJIMCAPJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.41
Rot. Bonds10

About 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid

2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid (PubChem CID 155253256) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid
PubChem CID155253256
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)CCCCCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H25NO6/c1-14(2,3)21-12(18)7-5-4-6-8-15-10(13(19)20)9-11(16)17/h10,15H,4-9H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyCFARKJUJIMCAPJ-UHFFFAOYSA-N
XLogP1.41
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid
CID 90475602
(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
CID 131850258
2-(decylamino)butanedioic acid
CID 11162902
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 149432364
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
CID 91497944
(2S)-2-(5-aminopentylamino)butanedioic acid
CID 122552658
(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
CID 59492064
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040
(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
CID 158336226
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid?
The IUPAC name of 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid (CID 155253256) is 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid?
The canonical SMILES for 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid is CC(C)(C)OC(=O)CCCCCNC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid?
The InChIKey is CFARKJUJIMCAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-14(2,3)21-12(18)7-5-4-6-8-15-10(13(19)20)9-11(16)17/h10,15H,4-9H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid?
2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid has a molecular weight of 303.36 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid is sourced from PubChem (CID 155253256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).