3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid

C15H26N2O4 — CID 50948789

IUPAC3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid
SMILESCCNC(=O)[C@H]1CC[C@@](C)(C(=O)NCCC(=O)O)C1(C)C
InChIInChI=1S/C15H26N2O4/c1-5-16-12(20)10-6-8-15(4,14(10,2)3)13(21)17-9-7-11(18)19/h10H,5-9H2,1-4H3,(H,16,20)(H,17,21)(H,18,19)/t10-,15+/m1/s1
InChIKeyKMUZIUWMBGIYEG-BMIGLBTASA-N
MW298.38 g/mol
LogP1.16
Rot. Bonds6

About 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid

3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid (PubChem CID 50948789) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid
PubChem CID50948789
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid
SMILESCCNC(=O)[C@H]1CC[C@@](C)(C(=O)NCCC(=O)O)C1(C)C
InChIInChI=1S/C15H26N2O4/c1-5-16-12(20)10-6-8-15(4,14(10,2)3)13(21)17-9-7-11(18)19/h10H,5-9H2,1-4H3,(H,16,20)(H,17,21)(H,18,19)/t10-,15+/m1/s1
InChIKeyKMUZIUWMBGIYEG-BMIGLBTASA-N
XLogP1.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid (CID 50948789) is 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid is CCNC(=O)[C@H]1CC[C@@](C)(C(=O)NCCC(=O)O)C1(C)C.
What is the InChIKey of 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is KMUZIUWMBGIYEG-BMIGLBTASA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-16-12(20)10-6-8-15(4,14(10,2)3)13(21)17-9-7-11(18)19/h10H,5-9H2,1-4H3,(H,16,20)(H,17,21)(H,18,19)/t10-,15+/m1/s1.
What are the key properties of 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid?
3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 50948789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).