3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid

C15H29NO2 — CID 65087705

IUPAC3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCCC(C)(C)CC1
InChIInChI=1S/C15H29NO2/c1-12(2)16(11-8-14(17)18)13-6-5-9-15(3,4)10-7-13/h12-13H,5-11H2,1-4H3,(H,17,18)
InChIKeyXCCBUPKGMWBGJP-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.53
Rot. Bonds5

About 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid

3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid (PubChem CID 65087705) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid
PubChem CID65087705
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCCC(C)(C)CC1
InChIInChI=1S/C15H29NO2/c1-12(2)16(11-8-14(17)18)13-6-5-9-15(3,4)10-7-13/h12-13H,5-11H2,1-4H3,(H,17,18)
InChIKeyXCCBUPKGMWBGJP-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid
CID 80698919
2-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]acetic acid
CID 65087703
3-[cyclopropyl-(4,4-dimethylcycloheptyl)amino]propanoic acid
CID 65087501
4-[(2,2-dimethylcyclopentyl)-propan-2-ylamino]butanoic acid
CID 79863209
3-[(1-methylsulfonylpiperidin-4-yl)-propan-2-ylamino]propanoic acid
CID 114239173
4-[(3-cyclopropylcyclohexyl)-propan-2-ylamino]butanoic acid
CID 65058774
3-[propan-2-yl-(1-propan-2-ylpyrrolidin-3-yl)amino]propanoic acid
CID 65056765
4-[(2-methylcyclopentyl)-propan-2-ylamino]butanoic acid
CID 65058593
3-[(3,3-dimethylcyclopentyl)-ethylamino]propanoic acid
CID 80699493
4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid
CID 65058631
3-[(4,4-dimethylcycloheptyl)amino]propanoic acid
CID 65084019
3-[cycloheptyl(1-phenylethyl)amino]propanoic acid
CID 82328438

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid (CID 65087705) is 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C1CCCC(C)(C)CC1.
What is the InChIKey of 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid?
The InChIKey is XCCBUPKGMWBGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-12(2)16(11-8-14(17)18)13-6-5-9-15(3,4)10-7-13/h12-13H,5-11H2,1-4H3,(H,17,18).
What are the key properties of 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid?
3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid has a molecular weight of 255.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65087705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).