(2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid

C13H24N2O4 — CID 61187607

IUPAC(2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC1CN(C(=O)N[C@H](C(=O)O)C(C)(C)C)CC(C)O1
InChIInChI=1S/C13H24N2O4/c1-8-6-15(7-9(2)19-8)12(18)14-10(11(16)17)13(3,4)5/h8-10H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t8?,9?,10-/m1/s1
InChIKeyRWXCXQAFYVLJNP-UDNWOFFPSA-N
MW272.35 g/mol
LogP1.30
Rot. Bonds2

About (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61187607) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61187607
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC1CN(C(=O)N[C@H](C(=O)O)C(C)(C)C)CC(C)O1
InChIInChI=1S/C13H24N2O4/c1-8-6-15(7-9(2)19-8)12(18)14-10(11(16)17)13(3,4)5/h8-10H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t8?,9?,10-/m1/s1
InChIKeyRWXCXQAFYVLJNP-UDNWOFFPSA-N
XLogP1.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 104959540
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548
(2S)-5-amino-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-5-oxopentanoic acid
CID 104959619
(2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61442803
(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 113356014
(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61403898
(2R)-3,3-dimethyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103928011
methyl (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]propanoate
CID 941681
3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid
CID 62967808
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 61187607) is (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid is CC1CN(C(=O)N[C@H](C(=O)O)C(C)(C)C)CC(C)O1.
What is the InChIKey of (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is RWXCXQAFYVLJNP-UDNWOFFPSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8-6-15(7-9(2)19-8)12(18)14-10(11(16)17)13(3,4)5/h8-10H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t8?,9?,10-/m1/s1.
What are the key properties of (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 272.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61187607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).