4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid

C11H22N2O4 — CID 65048026

IUPAC4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
SMILESCOCC(NC(=O)NCCCC(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-8(2)9(7-17-3)13-11(16)12-6-4-5-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyLFXQWEGCZBUFNC-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.82
Rot. Bonds8

About 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid

4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid (PubChem CID 65048026) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
PubChem CID65048026
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
SMILESCOCC(NC(=O)NCCCC(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-8(2)9(7-17-3)13-11(16)12-6-4-5-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyLFXQWEGCZBUFNC-UHFFFAOYSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.82
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

6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid
CID 65048210
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 65048259
5-(5-methoxypentylcarbamoylamino)hexanoic acid
CID 114131677
3-(4-methoxybutan-2-ylcarbamoylamino)propanoic acid
CID 64605721
2-methoxy-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 106110258
(2S)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048182
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
4-[(3-methoxy-3-oxopropyl)carbamoylamino]butanoic acid
CID 61300129
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
(2R)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 79010313
4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid
CID 122022670
4-amino-5-[(1-methoxy-3-methylbutan-2-yl)amino]-5-oxopentanoic acid
CID 65049349

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid (CID 65048026) is 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid is COCC(NC(=O)NCCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid?
The InChIKey is LFXQWEGCZBUFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-8(2)9(7-17-3)13-11(16)12-6-4-5-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid?
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 65048026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).