1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid

C13H23N3O4 — CID 115445099

IUPAC1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H23N3O4/c1-3-8(2)9(16-12(14)20)10(17)15-7-13(11(18)19)5-4-6-13/h8-9H,3-7H2,1-2H3,(H,15,17)(H,18,19)(H3,14,16,20)
InChIKeyZMSKPKPSUHVOSE-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.44
Rot. Bonds7

About 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445099) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445099
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H23N3O4/c1-3-8(2)9(16-12(14)20)10(17)15-7-13(11(18)19)5-4-6-13/h8-9H,3-7H2,1-2H3,(H,15,17)(H,18,19)(H3,14,16,20)
InChIKeyZMSKPKPSUHVOSE-UHFFFAOYSA-N
XLogP0.44
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid
CID 81158683
2-(carbamoylamino)-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylpentanamide
CID 65120019
1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362342
(2R,3S)-2-(carbamoylamino)-3-methyl-N-[(1-phenylcyclopropyl)methyl]pentanamide
CID 94615950
N-(1-adamantylmethyl)-2-(carbamoylamino)-3-methylpentanamide
CID 84873517
1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 43358918
2-(carbamoylamino)-3-methyl-N-[(3-methyloxetan-3-yl)methyl]pentanamide
CID 78957691
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
2-(carbamoylamino)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-methylpentanamide
CID 107330119
2-(carbamoylamino)-N-[1-(hydroxymethyl)cyclohexyl]-3-methylpentanamide
CID 62520053
1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445072
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436807

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 115445099) is 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid is CCC(C)C(NC(N)=O)C(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZMSKPKPSUHVOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-3-8(2)9(16-12(14)20)10(17)15-7-13(11(18)19)5-4-6-13/h8-9H,3-7H2,1-2H3,(H,15,17)(H,18,19)(H3,14,16,20).
What are the key properties of 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).