3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid

C12H24N2O4 — CID 103159952

IUPAC3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
SMILESCCCC(C)(C)NC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C12H24N2O4/c1-5-6-12(2,3)14-11(17)13-8-9(18-4)7-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyDGRLNMAXDQPAQK-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.35
Rot. Bonds8

About 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid

3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid (PubChem CID 103159952) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
PubChem CID103159952
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
SMILESCCCC(C)(C)NC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C12H24N2O4/c1-5-6-12(2,3)14-11(17)13-8-9(18-4)7-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyDGRLNMAXDQPAQK-UHFFFAOYSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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

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Related Compounds

3-methoxy-4-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]butanoic acid
CID 103159951
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
(2S)-2-hydroxy-3-(2-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 107841057
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
3-methoxy-4-[(2-methoxy-2-methylpropyl)carbamoylamino]butanoic acid
CID 103159931
4-(cyclobutylcarbamoylamino)-3-methoxybutanoic acid
CID 103153423
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 103153021
3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 103158580
4-(2-aminobutanoylamino)-3-methoxybutanoic acid
CID 103157192
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid (CID 103159952) is 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid is CCCC(C)(C)NC(=O)NCC(CC(=O)O)OC.
What is the InChIKey of 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is DGRLNMAXDQPAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-6-12(2,3)14-11(17)13-8-9(18-4)7-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid?
3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 103159952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).