1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid

C13H22N2O5 — CID 64890106

IUPAC1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H22N2O5/c14-9(5-6-10(16)17)11(18)15-13(12(19)20)7-3-1-2-4-8-13/h9H,1-8,14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyQXILPVRHOCCFBT-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.47
Rot. Bonds6

About 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid

1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 64890106) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid
PubChem CID64890106
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H22N2O5/c14-9(5-6-10(16)17)11(18)15-13(12(19)20)7-3-1-2-4-8-13/h9H,1-8,14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyQXILPVRHOCCFBT-UHFFFAOYSA-N
XLogP0.47
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-aminobutanoylamino)cyclohexane-1-carboxylic acid
CID 61158693
1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid
CID 104908015
1-[(2-amino-5-methoxypentanoyl)amino]cycloheptane-1-carboxylic acid
CID 81089146
1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436305
1-[[(2R)-2-aminopropanoyl]amino]cyclohexane-1-carboxylic acid
CID 10632420
1-[(2-amino-4-phenylbutanoyl)amino]cyclobutane-1-carboxylic acid
CID 114929079
1-[(2-amino-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 76894061
1-(3-carboxypropanoylamino)cyclopentane-1-carboxylic acid
CID 13376659
1-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 76894205
1-(2-propylpentanoylamino)cyclopentane-1-carboxylic acid
CID 82984418
(4S)-4-amino-5-[[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopropyl]amino]-5-oxopentanoic acid
CID 175951104
1-[(3-methyl-2-propan-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 114282150

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid (CID 64890106) is 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid is NC(CCC(=O)O)C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is QXILPVRHOCCFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c14-9(5-6-10(16)17)11(18)15-13(12(19)20)7-3-1-2-4-8-13/h9H,1-8,14H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid?
1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 64890106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).