3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H21NO5 — CID 64835622

IUPAC3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)CC(NC(=O)C1C(C(=O)O)C1(C)C)C(=O)O
InChIInChI=1S/C13H21NO5/c1-6(2)5-7(11(16)17)14-10(15)8-9(12(18)19)13(8,3)4/h6-9H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMGYZZQZJYLOULM-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.96
Rot. Bonds6

About 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64835622) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64835622
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)CC(NC(=O)C1C(C(=O)O)C1(C)C)C(=O)O
InChIInChI=1S/C13H21NO5/c1-6(2)5-7(11(16)17)14-10(15)8-9(12(18)19)13(8,3)4/h6-9H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMGYZZQZJYLOULM-UHFFFAOYSA-N
XLogP0.96
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091737
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
2,2-dimethyl-3-(2-methylpentan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835619
3-[(1-carboxy-3-methylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550597
2-[(2,2-dimethylcyclopentanecarbonyl)amino]-4-methylpentanoic acid
CID 107175022
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272

Frequently Asked Questions

What is the IUPAC name of 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64835622) is 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)CC(NC(=O)C1C(C(=O)O)C1(C)C)C(=O)O.
What is the InChIKey of 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is MGYZZQZJYLOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-6(2)5-7(11(16)17)14-10(15)8-9(12(18)19)13(8,3)4/h6-9H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).