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

C17H29NO4 — CID 38029612

IUPAC2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCOCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)O)C[C@H]1C(C)C
InChIInChI=1S/C17H29NO4/c1-11(2)15-8-13(9-17(20)21)12(3)7-14(15)10-18-16(19)5-6-22-4/h7,11,13-15H,5-6,8-10H2,1-4H3,(H,18,19)(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyXZODPXGEBARMBT-KKUMJFAQSA-N
MW311.42 g/mol
LogP2.47
Rot. Bonds8

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

2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029612) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029612
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCOCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)O)C[C@H]1C(C)C
InChIInChI=1S/C17H29NO4/c1-11(2)15-8-13(9-17(20)21)12(3)7-14(15)10-18-16(19)5-6-22-4/h7,11,13-15H,5-6,8-10H2,1-4H3,(H,18,19)(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyXZODPXGEBARMBT-KKUMJFAQSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029612) is 2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)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-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)O)C[C@H]1C(C)C.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is XZODPXGEBARMBT-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H29NO4/c1-11(2)15-8-13(9-17(20)21)12(3)7-14(15)10-18-16(19)5-6-22-4/h7,11,13-15H,5-6,8-10H2,1-4H3,(H,18,19)(H,20,21)/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 311.42 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[(3-methoxypropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).