3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid

C16H29NO3 — CID 61007609

IUPAC3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-5-17(11-10-14(18)19)15(20)12-6-8-13(9-7-12)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyUKDSAUWSQFYJII-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.16
Rot. Bonds5

About 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid

3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid (PubChem CID 61007609) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid
PubChem CID61007609
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO3/c1-5-17(11-10-14(18)19)15(20)12-6-8-13(9-7-12)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyUKDSAUWSQFYJII-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl-(3-methylcyclobutanecarbonyl)amino]propanoic acid
CID 115909737
3-[butyl(cyclopropanecarbonyl)amino]propanoic acid
CID 82323933
3-[(2-amino-2-cyclopropylpropanoyl)-ethylamino]propanoic acid
CID 62328664
N-(2-aminoethyl)-4-tert-butyl-N-propylcyclohexane-1-carboxamide
CID 55220481
N-(2-amino-2-hydroxyiminoethyl)-4-tert-butyl-N-ethylcyclohexane-1-carboxamide
CID 76948340
3-[ethyl-[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 61006656
3-[cyclopropanecarbonyl(2-methoxyethyl)amino]propanoic acid
CID 82323958
3-[cyclohexanecarbonyl(propyl)amino]propanoic acid
CID 82324168
3-[ethyl-(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 107175280
3-[tert-butyl-[cyclobutylmethyl(ethyl)carbamoyl]amino]propanoic acid
CID 107400040
N-(2-aminoethyl)-4-tert-butyl-N-methylcyclohexane-1-carboxamide
CID 62717748
N-(2-ethoxyethyl)-N-ethylcyclopropanecarboxamide
CID 63717858

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid (CID 61007609) is 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid?
The InChIKey is UKDSAUWSQFYJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-17(11-10-14(18)19)15(20)12-6-8-13(9-7-12)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid?
3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylcyclohexanecarbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 61007609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).