(2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

C13H22N2O6 — CID 107826661

IUPAC(2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N1CCOCC1(C)C)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-13(2)8-21-7-6-15(13)12(19)14-9(11(17)18)4-5-10(16)20-3/h9H,4-8H2,1-3H3,(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeySKILRXAHWORFMA-VIFPVBQESA-N
MW302.33 g/mol
LogP0.21
Rot. Bonds5

About (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107826661) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107826661
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N1CCOCC1(C)C)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-13(2)8-21-7-6-15(13)12(19)14-9(11(17)18)4-5-10(16)20-3/h9H,4-8H2,1-3H3,(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeySKILRXAHWORFMA-VIFPVBQESA-N
XLogP0.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,3-dimethylmorpholine-4-carbonyl)amino]pentanoic acid
CID 61428247
(2R)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-4-hydroxybutanoic acid
CID 107826658
2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-4-methylpentanoic acid
CID 61428446
4-amino-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-4-oxobutanoic acid
CID 61428585
(2R)-5-methoxy-2-(morpholin-4-ylcarbamoylamino)-5-oxopentanoic acid
CID 107828725
(2R)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107828378
(2S)-2-[[3-(hydroxymethyl)morpholine-4-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829269
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523
methyl 3-(3,3-dimethylmorpholin-4-yl)propanoate
CID 61433080
(2R)-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107566957
5-methoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 82787410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107826661) is (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)N1CCOCC1(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is SKILRXAHWORFMA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O6/c1-13(2)8-21-7-6-15(13)12(19)14-9(11(17)18)4-5-10(16)20-3/h9H,4-8H2,1-3H3,(H,14,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107826661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).