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

C18H31NO3 — CID 38029721

IUPAC2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNC(=O)C(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C18H31NO3/c1-11(2)15-8-13(9-16(20)21)12(3)7-14(15)10-19-17(22)18(4,5)6/h7,11,13-15H,8-10H2,1-6H3,(H,19,22)(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyOBZHRHMZHQQQFK-KKUMJFAQSA-N
MW309.45 g/mol
LogP3.48
Rot. Bonds5

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

2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029721) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029721
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNC(=O)C(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C18H31NO3/c1-11(2)15-8-13(9-16(20)21)12(3)7-14(15)10-19-17(22)18(4,5)6/h7,11,13-15H,8-10H2,1-6H3,(H,19,22)(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyOBZHRHMZHQQQFK-KKUMJFAQSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.48
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-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029721) is 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is CC1=C[C@@H](CNC(=O)C(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is OBZHRHMZHQQQFK-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H31NO3/c1-11(2)15-8-13(9-16(20)21)12(3)7-14(15)10-19-17(22)18(4,5)6/h7,11,13-15H,8-10H2,1-6H3,(H,19,22)(H,20,21)/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 309.45 g/mol, XLogP of 3.48, 5 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-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).