(2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid

C16H23NO4 — CID 157425989

IUPAC(2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid
SMILESC[C@@H](CCCCNC(=O)OCC1CC12C=CC=C2)C(=O)O
InChIInChI=1S/C16H23NO4/c1-12(14(18)19)6-2-5-9-17-15(20)21-11-13-10-16(13)7-3-4-8-16/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,17,20)(H,18,19)/t12-,13?/m0/s1
InChIKeyBPYRSHSJJAZFFK-UEWDXFNNSA-N
MW293.36 g/mol
LogP2.74
Rot. Bonds8

About (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid

(2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 157425989) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid
PubChem CID157425989
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid
SMILESC[C@@H](CCCCNC(=O)OCC1CC12C=CC=C2)C(=O)O
InChIInChI=1S/C16H23NO4/c1-12(14(18)19)6-2-5-9-17-15(20)21-11-13-10-16(13)7-3-4-8-16/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,17,20)(H,18,19)/t12-,13?/m0/s1
InChIKeyBPYRSHSJJAZFFK-UEWDXFNNSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid (CID 157425989) is (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid is C[C@@H](CCCCNC(=O)OCC1CC12C=CC=C2)C(=O)O.
What is the InChIKey of (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is BPYRSHSJJAZFFK-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(14(18)19)6-2-5-9-17-15(20)21-11-13-10-16(13)7-3-4-8-16/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,17,20)(H,18,19)/t12-,13?/m0/s1.
What are the key properties of (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid?
(2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 157425989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).