2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid

C15H30N2O4 — CID 106004455

IUPAC2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
SMILESCC(C)OCCCCNC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C15H30N2O4/c1-11(2)21-10-8-7-9-16-13(20)17-15(5,6)14(3,4)12(18)19/h11H,7-10H2,1-6H3,(H,18,19)(H2,16,17,20)
InChIKeyWPEJFTFZTJINQO-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.38
Rot. Bonds9

About 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid

2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid (PubChem CID 106004455) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
PubChem CID106004455
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Name2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
SMILESCC(C)OCCCCNC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C15H30N2O4/c1-11(2)21-10-8-7-9-16-13(20)17-15(5,6)14(3,4)12(18)19/h11H,7-10H2,1-6H3,(H,18,19)(H2,16,17,20)
InChIKeyWPEJFTFZTJINQO-UHFFFAOYSA-N
XLogP2.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.38
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

3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
6-propan-2-yloxyhexylcarbamic acid
CID 126658630
3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266386
2,2,3-trimethyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 65266119
3-[(4-ethoxy-4-oxobutyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265130
3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266295
4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004390
2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
CID 106003621
(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
CID 106004588
2-chloro-N-(4-propan-2-yloxybutyl)acetamide
CID 82109645
1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea
CID 111120811
1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
CID 108911431

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid (CID 106004455) is 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid is CC(C)OCCCCNC(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
The InChIKey is WPEJFTFZTJINQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-11(2)21-10-8-7-9-16-13(20)17-15(5,6)14(3,4)12(18)19/h11H,7-10H2,1-6H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid has a molecular weight of 302.42 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106004455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).