3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C13H25N3O3 — CID 62852844

IUPAC3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NC1CCCCC1N
InChIInChI=1S/C13H25N3O3/c1-3-16(8-9(2)12(17)18)13(19)15-11-7-5-4-6-10(11)14/h9-11H,3-8,14H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQIKZVXKXONIHOS-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.01
Rot. Bonds5

About 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62852844) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62852844
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NC1CCCCC1N
InChIInChI=1S/C13H25N3O3/c1-3-16(8-9(2)12(17)18)13(19)15-11-7-5-4-6-10(11)14/h9-11H,3-8,14H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQIKZVXKXONIHOS-UHFFFAOYSA-N
XLogP1.01
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 63997577
N-[(1R,2R)-2-aminocyclohexyl]-2-methylbutanamide
CID 103805727
3-[ethyl-[(2-oxopiperidin-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853219
3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 80612503
3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122005466
3-[2-cyclopentyloxyethylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 63834760
N-(2-aminocyclohexyl)-3-methylpentanamide
CID 114875574
6-[(2-aminocyclohexyl)carbamoylamino]-2-methylheptanoic acid
CID 65289906
(2S)-2-[(2-aminocyclohexyl)carbamoylamino]pentanoic acid
CID 107566363
3-[ethyl-[(6-oxopiperidin-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 55232480
3-[ethyl-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 64668842
3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 80586606

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62852844) is 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NC1CCCCC1N.
What is the InChIKey of 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is QIKZVXKXONIHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-3-16(8-9(2)12(17)18)13(19)15-11-7-5-4-6-10(11)14/h9-11H,3-8,14H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62852844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).