2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid

C16H30N2O3 — CID 104960225

IUPAC2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid
SMILESC[C@@H]1CN(CCCCC(C)(NC2CC2)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C16H30N2O3/c1-12-10-18(11-13(2)21-12)9-5-4-8-16(3,15(19)20)17-14-6-7-14/h12-14,17H,4-11H2,1-3H3,(H,19,20)/t12-,13+,16?
InChIKeyRXKJQIOUHUDESD-OCZCAGDBSA-N
MW298.43 g/mol
LogP1.86
Rot. Bonds8

About 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid

2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid (PubChem CID 104960225) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid
PubChem CID104960225
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid
SMILESC[C@@H]1CN(CCCCC(C)(NC2CC2)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C16H30N2O3/c1-12-10-18(11-13(2)21-12)9-5-4-8-16(3,15(19)20)17-14-6-7-14/h12-14,17H,4-11H2,1-3H3,(H,19,20)/t12-,13+,16?
InChIKeyRXKJQIOUHUDESD-OCZCAGDBSA-N
XLogP1.86
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.86
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

5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-2-(methylamino)pentanoic acid
CID 104960237
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 104960236
2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoic acid
CID 103537944
2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid
CID 104968645
2-(cyclopropylamino)-2-methyl-5-(4-methylazepan-1-yl)pentanoic acid
CID 63623601
2-methyl-2-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pentanoic acid
CID 66371956
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-ethyl-2-(methylamino)pentanoic acid
CID 106806515
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]cyclopropanamine
CID 104960941
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butanoic acid
CID 27351748
2-(cyclopropylamino)-2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexan-1-ol
CID 66369677
2-(cyclopropylamino)-4-(3-methoxy-4-methylpiperidin-1-yl)-2-methylbutanoic acid
CID 102966377
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-2-(methylamino)pentan-1-ol
CID 104961381

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid?
The IUPAC name of 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid (CID 104960225) is 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid is C[C@@H]1CN(CCCCC(C)(NC2CC2)C(=O)O)C[C@H](C)O1.
What is the InChIKey of 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid?
The InChIKey is RXKJQIOUHUDESD-OCZCAGDBSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12-10-18(11-13(2)21-12)9-5-4-8-16(3,15(19)20)17-14-6-7-14/h12-14,17H,4-11H2,1-3H3,(H,19,20)/t12-,13+,16?.
What are the key properties of 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid?
2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid has a molecular weight of 298.43 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylhexanoic acid is sourced from PubChem (CID 104960225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).