(2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid

C15H28N2O3 — CID 89126380

IUPAC(2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid
SMILESC=C(N[C@@H](CCC(C)(C)CC)C(=O)O)N1CCOCC1
InChIInChI=1S/C15H28N2O3/c1-5-15(3,4)7-6-13(14(18)19)16-12(2)17-8-10-20-11-9-17/h13,16H,2,5-11H2,1,3-4H3,(H,18,19)/t13-/m0/s1
InChIKeyJHLMKANJJMZXFO-ZDUSSCGKSA-N
MW284.40 g/mol
LogP2.05
Rot. Bonds8

About (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid

(2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid (PubChem CID 89126380) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid
PubChem CID89126380
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name(2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid
SMILESC=C(N[C@@H](CCC(C)(C)CC)C(=O)O)N1CCOCC1
InChIInChI=1S/C15H28N2O3/c1-5-15(3,4)7-6-13(14(18)19)16-12(2)17-8-10-20-11-9-17/h13,16H,2,5-11H2,1,3-4H3,(H,18,19)/t13-/m0/s1
InChIKeyJHLMKANJJMZXFO-ZDUSSCGKSA-N
XLogP2.05
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid (CID 89126380) is (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid is C=C(N[C@@H](CCC(C)(C)CC)C(=O)O)N1CCOCC1.
What is the InChIKey of (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid?
The InChIKey is JHLMKANJJMZXFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-5-15(3,4)7-6-13(14(18)19)16-12(2)17-8-10-20-11-9-17/h13,16H,2,5-11H2,1,3-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid?
(2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-(1-morpholin-4-ylethenylamino)heptanoic acid is sourced from PubChem (CID 89126380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).