3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid

C13H26N2O4 — CID 114098397

IUPAC3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
SMILESCC(C)COCCCNC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H26N2O4/c1-10(2)9-19-7-5-6-14-12(18)15-13(3,4)8-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyIAGOXOJVNUKDDH-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.60
Rot. Bonds9

About 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid

3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid (PubChem CID 114098397) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
PubChem CID114098397
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
SMILESCC(C)COCCCNC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H26N2O4/c1-10(2)9-19-7-5-6-14-12(18)15-13(3,4)8-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyIAGOXOJVNUKDDH-UHFFFAOYSA-N
XLogP1.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.60
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)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
CID 103994527
3-methyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 64702187
2-hydroxy-2-methyl-N-[3-(2-methylpropoxy)propyl]propanamide
CID 104936506
2-methyl-N-[3-(2-methylpropoxy)propyl]propanamide
CID 60714986
(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
CID 104877273
1-(4-methylcyclohexyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 86927545
1-(4-tert-butylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 52543250
N-[3-(2-methylpropoxy)propyl]propanamide
CID 60705995
3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 64701489
3-[2-(dimethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 64699841
3-(hex-5-ynylcarbamoylamino)-3-methylbutanoic acid
CID 106216137
N-tert-butyl-2-[3-(2-methylpropoxy)propylamino]acetamide
CID 113219120

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid (CID 114098397) is 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid is CC(C)COCCCNC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid?
The InChIKey is IAGOXOJVNUKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-10(2)9-19-7-5-6-14-12(18)15-13(3,4)8-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid?
3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114098397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).