2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid

C12H24N2O4 — CID 112588497

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCCOC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-5-6-9(10(15)16)14-11(17)13-7-8-18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyKAGZJEZSMRSOFQ-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.35
Rot. Bonds7

About 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid

2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid (PubChem CID 112588497) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid
PubChem CID112588497
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCCOC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-5-6-9(10(15)16)14-11(17)13-7-8-18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyKAGZJEZSMRSOFQ-UHFFFAOYSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid
CID 94208084
(2R)-2-(2,2-dimethylpropylcarbamoylamino)pentanoic acid
CID 107566318
(2R)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 107567023
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777
2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128613
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoic acid
CID 107564514
(2R)-2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107567522
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
(2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]pentanoic acid
CID 107566284
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid (CID 112588497) is 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid is CCCC(NC(=O)NCCOC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid?
The InChIKey is KAGZJEZSMRSOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-6-9(10(15)16)14-11(17)13-7-8-18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid?
2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 112588497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).