3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid

C13H24N2O3 — CID 61161466

IUPAC3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1(N)CCCCC1
InChIInChI=1S/C13H24N2O3/c1-10(2)15(9-6-11(16)17)12(18)13(14)7-4-3-5-8-13/h10H,3-9,14H2,1-2H3,(H,16,17)
InChIKeyXGHGHKDMDGXUJZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.36
Rot. Bonds5

About 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid

3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 61161466) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid
PubChem CID61161466
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1(N)CCCCC1
InChIInChI=1S/C13H24N2O3/c1-10(2)15(9-6-11(16)17)12(18)13(14)7-4-3-5-8-13/h10H,3-9,14H2,1-2H3,(H,16,17)
InChIKeyXGHGHKDMDGXUJZ-UHFFFAOYSA-N
XLogP1.36
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-propan-2-yl-N-propylcyclobutane-1-carboxamide
CID 81179596
1-amino-N-(cyclopropylmethyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 55000242
1-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 60947116
1-amino-N-propan-2-yl-N-propylcyclopropane-1-carboxamide
CID 65466563
4-[(1-amino-3-methylcyclohexanecarbonyl)-propan-2-ylamino]butanoic acid
CID 64552529
3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 81450429
3-[propan-2-yl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 106980309
N-(3-amino-3-sulfanylidenepropyl)-1-methyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 106827332
2-[(4-aminooxane-4-carbonyl)-propan-2-ylamino]acetic acid
CID 113280683
1-amino-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 60947085
5-[(1-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 82688208
1-amino-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 64550859

Frequently Asked Questions

What is the IUPAC name of 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid (CID 61161466) is 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)C1(N)CCCCC1.
What is the InChIKey of 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is XGHGHKDMDGXUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)15(9-6-11(16)17)12(18)13(14)7-4-3-5-8-13/h10H,3-9,14H2,1-2H3,(H,16,17).
What are the key properties of 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid?
3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61161466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).