(2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid

C14H23NO3 — CID 56987297

IUPAC(2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid
SMILESCC(=O)N[C@@H](CC12CCC(CC1)C2(C)C)C(=O)O
InChIInChI=1S/C14H23NO3/c1-9(16)15-11(12(17)18)8-14-6-4-10(5-7-14)13(14,2)3/h10-11H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t10?,11-,14?/m0/s1
InChIKeyOAHDGAUHTSLGSK-CVZZAPKMSA-N
MW253.34 g/mol
LogP2.18
Rot. Bonds4

About (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid

(2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid (PubChem CID 56987297) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid
PubChem CID56987297
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid
SMILESCC(=O)N[C@@H](CC12CCC(CC1)C2(C)C)C(=O)O
InChIInChI=1S/C14H23NO3/c1-9(16)15-11(12(17)18)8-14-6-4-10(5-7-14)13(14,2)3/h10-11H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t10?,11-,14?/m0/s1
InChIKeyOAHDGAUHTSLGSK-CVZZAPKMSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)acetamide
CID 13039165
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid
CID 107774785
2-acetamido-3-(4-ethyl-4-methylpiperidin-1-yl)propanoic acid
CID 64582932
2-acetamido-3-(4-methylpiperidin-1-yl)propanoic acid
CID 64581514
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
2-acetamido-3-(2-ethylpyrrolidin-1-yl)propanoic acid
CID 64581919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid (CID 56987297) is (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid is CC(=O)N[C@@H](CC12CCC(CC1)C2(C)C)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid?
The InChIKey is OAHDGAUHTSLGSK-CVZZAPKMSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(16)15-11(12(17)18)8-14-6-4-10(5-7-14)13(14,2)3/h10-11H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t10?,11-,14?/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid?
(2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid is sourced from PubChem (CID 56987297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).