4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid

C12H22N2O5 — CID 118332391

IUPAC4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)CC(C)NC(=O)NC(CCC(=O)O)OC=O
InChIInChI=1S/C12H22N2O5/c1-8(2)6-9(3)13-12(18)14-10(19-7-15)4-5-11(16)17/h7-10H,4-6H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyLSQLLQXXFWOJEV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.08
Rot. Bonds9

About 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid

4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid (PubChem CID 118332391) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
PubChem CID118332391
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)CC(C)NC(=O)NC(CCC(=O)O)OC=O
InChIInChI=1S/C12H22N2O5/c1-8(2)6-9(3)13-12(18)14-10(19-7-15)4-5-11(16)17/h7-10H,4-6H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyLSQLLQXXFWOJEV-UHFFFAOYSA-N
XLogP1.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid
CID 171057519
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)hexanedioic acid
CID 107838383
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 78972526
5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid
CID 82848355
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
3-methyl-2-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 61198782
5-amino-2-(4-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61199539
(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078855
(2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid
CID 165111506
(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid
CID 153411113
(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
CID 107145488
3-(2-methylpropyl)hexanedioic acid
CID 141433845

Frequently Asked Questions

What is the IUPAC name of 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid (CID 118332391) is 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid is CC(C)CC(C)NC(=O)NC(CCC(=O)O)OC=O.
What is the InChIKey of 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is LSQLLQXXFWOJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(2)6-9(3)13-12(18)14-10(19-7-15)4-5-11(16)17/h7-10H,4-6H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid?
4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 118332391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).