2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

C19H33NO3 — CID 38029677

IUPAC2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C19H33NO3/c1-12(2)16-8-14(9-18(22)23)13(3)7-15(16)11-20-17(21)10-19(4,5)6/h7,12,14-16H,8-11H2,1-6H3,(H,20,21)(H,22,23)/t14-,15-,16-/m0/s1
InChIKeyYXRPMXNNAQGWKU-JYJNAYRXSA-N
MW323.48 g/mol
LogP3.87
Rot. Bonds6

About 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029677) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029677
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C19H33NO3/c1-12(2)16-8-14(9-18(22)23)13(3)7-15(16)11-20-17(21)10-19(4,5)6/h7,12,14-16H,8-11H2,1-6H3,(H,20,21)(H,22,23)/t14-,15-,16-/m0/s1
InChIKeyYXRPMXNNAQGWKU-JYJNAYRXSA-N
XLogP3.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029677) is 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is CC1=C[C@@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is YXRPMXNNAQGWKU-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H33NO3/c1-12(2)16-8-14(9-18(22)23)13(3)7-15(16)11-20-17(21)10-19(4,5)6/h7,12,14-16H,8-11H2,1-6H3,(H,20,21)(H,22,23)/t14-,15-,16-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 323.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).