2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid

C13H26N2O4 — CID 65222324

IUPAC2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCCOCCC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-11(12(16)17)9-15-13(18)14-6-8-19-7-5-10(2)3/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyQDTLVCVMNUDPIP-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.46
Rot. Bonds10

About 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid

2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 65222324) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID65222324
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCCOCCC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-11(12(16)17)9-15-13(18)14-6-8-19-7-5-10(2)3/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyQDTLVCVMNUDPIP-UHFFFAOYSA-N
XLogP1.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.46
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

2-[2-[2-(3-methylbutoxy)ethylcarbamoylamino]ethoxy]acetic acid
CID 79463945
2-[(2-ethoxyethylcarbamoylamino)methyl]pentanoic acid
CID 65223178
2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 106404779
2-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]butanoic acid
CID 65222904
2-[[(3-ethoxy-3-oxopropyl)carbamoylamino]methyl]butanoic acid
CID 65221683
2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid
CID 83114358
2-[(4-methylpentanoylamino)methyl]butanoic acid
CID 65218039
(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718851
ethane;N-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 171565273
2-methyl-N-[2-[2-[2-(2-methylpropylcarbamoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 138727149
1-(2-methylpropyl)-3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethyl]urea
CID 167243372
4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 80541936

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid (CID 65222324) is 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NCCOCCC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is QDTLVCVMNUDPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-4-11(12(16)17)9-15-13(18)14-6-8-19-7-5-10(2)3/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid?
2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65222324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).