1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid

C12H21N3O4 — CID 61161377

IUPAC1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CNC(=O)CN)(C(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c1-8-2-4-12(5-3-8,11(18)19)15-10(17)7-14-9(16)6-13/h8H,2-7,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyJFPXGLVVWKAVKT-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.79
Rot. Bonds5

About 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid

1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 61161377) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID61161377
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CNC(=O)CN)(C(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c1-8-2-4-12(5-3-8,11(18)19)15-10(17)7-14-9(16)6-13/h8H,2-7,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyJFPXGLVVWKAVKT-UHFFFAOYSA-N
XLogP-0.79
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid (CID 61161377) is 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)CNC(=O)CN)(C(=O)O)CC1.
What is the InChIKey of 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JFPXGLVVWKAVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-8-2-4-12(5-3-8,11(18)19)15-10(17)7-14-9(16)6-13/h8H,2-7,13H2,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid?
1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of -0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61161377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).