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

C12H21N3O4 — CID 81158683

IUPAC1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H21N3O4/c1-3-7(2)8(14-11(13)19)9(16)15-12(10(17)18)5-4-6-12/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19)
InChIKeyMVKDVFVMLCXCRF-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.19
Rot. Bonds6

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

1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81158683) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81158683
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H21N3O4/c1-3-7(2)8(14-11(13)19)9(16)15-12(10(17)18)5-4-6-12/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19)
InChIKeyMVKDVFVMLCXCRF-UHFFFAOYSA-N
XLogP0.19
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 43358918
2-(carbamoylamino)-N-[1-(hydroxymethyl)cyclohexyl]-3-methylpentanamide
CID 62520053
1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445099
2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82765494
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
1-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81163444
2-[1-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclobutyl]acetic acid
CID 79846205
1-[[(2R)-2-aminopropanoyl]amino]cyclohexane-1-carboxylic acid
CID 10632420
2-(carbamoylamino)-N-(2-ethylbutyl)-3-methylpentanamide
CID 115613559
2-(carbamoylamino)-N-[(2S)-2-hydroxypropyl]-3-methylpentanamide
CID 83029431
(2R,3S)-2-(carbamoylamino)-3-methyl-N-[(1-phenylcyclopropyl)methyl]pentanamide
CID 94615950
4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid
CID 120531248

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid (CID 81158683) is 1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid is CCC(C)C(NC(N)=O)C(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is MVKDVFVMLCXCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-3-7(2)8(14-11(13)19)9(16)15-12(10(17)18)5-4-6-12/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19).
What are the key properties of 1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(carbamoylamino)-3-methylpentanoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 0.19, 6 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81158683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).