1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid

C13H24N2O3 — CID 115444450

IUPAC1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)(N)C(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24N2O3/c1-12(2,14)10(16)15-9-13(11(17)18)7-5-3-4-6-8-13/h3-9,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySXMSSLYAASGLGA-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.27
Rot. Bonds4

About 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid

1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115444450) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115444450
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)(N)C(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24N2O3/c1-12(2,14)10(16)15-9-13(11(17)18)7-5-3-4-6-8-13/h3-9,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySXMSSLYAASGLGA-UHFFFAOYSA-N
XLogP1.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,2-dimethylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435631
1-[[(2-amino-2-ethylbutanoyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115444412
1-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445840
1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113311179
1-[(3,3-dimethylbutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81361889
1-[(ethoxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435935
1-[(carbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433058
2-amino-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropanamide
CID 62550986
1-[[[1-(aminomethyl)cycloheptanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450646
1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444671
1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436415
2-amino-2-methyl-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 110480032

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid (CID 115444450) is 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid is CC(C)(N)C(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is SXMSSLYAASGLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-12(2,14)10(16)15-9-13(11(17)18)7-5-3-4-6-8-13/h3-9,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid?
1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).