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

C14H24N2O5 — CID 115442554

IUPAC1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)C(N)CCC(=O)O)(C(=O)O)CC1
InChIInChI=1S/C14H24N2O5/c1-9-4-6-14(7-5-9,13(20)21)8-16-12(19)10(15)2-3-11(17)18/h9-10H,2-8,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyMXAUNFXTWWNWND-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.58
Rot. Bonds7

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

1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115442554) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115442554
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)C(N)CCC(=O)O)(C(=O)O)CC1
InChIInChI=1S/C14H24N2O5/c1-9-4-6-14(7-5-9,13(20)21)8-16-12(19)10(15)2-3-11(17)18/h9-10H,2-8,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyMXAUNFXTWWNWND-UHFFFAOYSA-N
XLogP0.58
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[(2-aminopentanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442596
1-[[(2-amino-4-methoxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442622
1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436305
1-[[(2-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442601
1-[[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103930383
4-amino-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-5-oxopentanoic acid
CID 65119668
1-[(2-aminopentanoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450692
4-amino-5-[(4-methylcyclohexyl)methylamino]-5-oxopentanoic acid
CID 64889744
1-[[[(2R)-2-aminopentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 107570322
1-[[[(2R)-2-aminopentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 107570315
4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441052
1-[[[(2R)-2-aminopentanoyl]amino]methyl]cycloheptane-1-carboxylic acid
CID 107570320

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115442554) is 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)C(N)CCC(=O)O)(C(=O)O)CC1.
What is the InChIKey of 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is MXAUNFXTWWNWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-9-4-6-14(7-5-9,13(20)21)8-16-12(19)10(15)2-3-11(17)18/h9-10H,2-8,15H2,1H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 0.58, 7 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]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115442554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).