3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid

C16H28N2O3 — CID 81068551

IUPAC3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)CC1CC2CCC1C2)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-3-11(8-15(19)20)9-17-16(21)18(2)10-14-7-12-4-5-13(14)6-12/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNMHFIQAWYNENTD-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.56
Rot. Bonds7

About 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid

3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid (PubChem CID 81068551) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid
PubChem CID81068551
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)CC1CC2CCC1C2)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-3-11(8-15(19)20)9-17-16(21)18(2)10-14-7-12-4-5-13(14)6-12/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNMHFIQAWYNENTD-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid (CID 81068551) is 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N(C)CC1CC2CCC1C2)CC(=O)O.
What is the InChIKey of 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid?
The InChIKey is NMHFIQAWYNENTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-11(8-15(19)20)9-17-16(21)18(2)10-14-7-12-4-5-13(14)6-12/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid?
3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81068551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).