5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid

C13H24N2O5 — CID 104686845

IUPAC5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N1CC(CO)OCC1C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-9(12(17)18)4-3-5-14-13(19)15-6-11(7-16)20-8-10(15)2/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyBPXXZPRLWDETLS-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.28
Rot. Bonds6

About 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid

5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 104686845) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid
PubChem CID104686845
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N1CC(CO)OCC1C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-9(12(17)18)4-3-5-14-13(19)15-6-11(7-16)20-8-10(15)2/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyBPXXZPRLWDETLS-UHFFFAOYSA-N
XLogP0.28
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]propanoic acid
CID 81204807
6-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-4-methylhexanoic acid
CID 81196870
5-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]-2-methylpentanoic acid
CID 104686844
(2R)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylbutanoic acid
CID 81205269
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 114898820
(2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid
CID 81204288
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid
CID 81212677
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetic acid
CID 81208191
2-[1-[[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]methyl]cyclobutyl]acetic acid
CID 81196724
(2S)-4-[(2,5-dimethylmorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
CID 107838466
2-methyl-5-[(4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 113440701
2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-methylpentan-1-one
CID 81203652

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid (CID 104686845) is 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)N1CC(CO)OCC1C)C(=O)O.
What is the InChIKey of 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid?
The InChIKey is BPXXZPRLWDETLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-9(12(17)18)4-3-5-14-13(19)15-6-11(7-16)20-8-10(15)2/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid?
5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104686845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).