1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid

C12H21N3O4 — CID 61202421

IUPAC1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NC(C)C(N)=O)(C(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c1-7-3-5-12(6-4-7,10(17)18)15-11(19)14-8(2)9(13)16/h7-8H,3-6H2,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyBMSJKIVOTGKJMO-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.19
Rot. Bonds4

About 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid

1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 61202421) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID61202421
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NC(C)C(N)=O)(C(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c1-7-3-5-12(6-4-7,10(17)18)15-11(19)14-8(2)9(13)16/h7-8H,3-6H2,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyBMSJKIVOTGKJMO-UHFFFAOYSA-N
XLogP0.19
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
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

4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465603
4-methyl-1-(pent-4-en-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113363979
1-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81163444
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-(cyclopentylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 16791650
1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 115910033
1-[(1-amino-1-oxopropan-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114988539
1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 106232503
4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 83142956
1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 83204760
4-methyl-1-[[methyl(propan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61181106
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744

Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid (CID 61202421) is 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)NC(C)C(N)=O)(C(=O)O)CC1.
What is the InChIKey of 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is BMSJKIVOTGKJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7-3-5-12(6-4-7,10(17)18)15-11(19)14-8(2)9(13)16/h7-8H,3-6H2,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid?
1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61202421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).