2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid

C16H32N2O3 — CID 62974040

IUPAC2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(C)(CCCCN1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-13(2)17-16(4,15(19)20)8-5-6-9-18-10-7-11-21-14(3)12-18/h13-14,17H,5-12H2,1-4H3,(H,19,20)
InChIKeyOEDHKNLYJBGTTQ-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.11
Rot. Bonds8

About 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid

2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid (PubChem CID 62974040) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid
PubChem CID62974040
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(C)(CCCCN1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-13(2)17-16(4,15(19)20)8-5-6-9-18-10-7-11-21-14(3)12-18/h13-14,17H,5-12H2,1-4H3,(H,19,20)
InChIKeyOEDHKNLYJBGTTQ-UHFFFAOYSA-N
XLogP2.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid
CID 62974038
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 104960236
methyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butanoate
CID 62973498
2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanamide
CID 62974573
5-(3-ethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 113418654
6-(2-methyl-1,4-oxazepan-4-yl)hexan-2-amine
CID 62986916
6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid
CID 104968568
4-(2-methyl-1,4-oxazepan-4-yl)butanehydrazide
CID 63583172
methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 55152396
4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 63635256
methyl 2-(ethylamino)-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 62973499
4-(9-bromononyl)-2-methyl-1,4-oxazepane
CID 105343753

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid?
The IUPAC name of 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid (CID 62974040) is 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid is CC(C)NC(C)(CCCCN1CCCOC(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid?
The InChIKey is OEDHKNLYJBGTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-13(2)17-16(4,15(19)20)8-5-6-9-18-10-7-11-21-14(3)12-18/h13-14,17H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid?
2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid has a molecular weight of 300.44 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 62974040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).