(2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid

C15H28N2O4 — CID 122454832

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid
SMILESCC[C@@](CCN1CCOCC1)(NC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-15(13(19)20,16-12(18)14(2,3)4)6-7-17-8-10-21-11-9-17/h5-11H2,1-4H3,(H,16,18)(H,19,20)/t15-/m0/s1
InChIKeyYHSKNQSUQKLYOU-HNNXBMFYSA-N
MW300.40 g/mol
LogP1.10
Rot. Bonds6

About (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid

(2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid (PubChem CID 122454832) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid
PubChem CID122454832
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid
SMILESCC[C@@](CCN1CCOCC1)(NC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-15(13(19)20,16-12(18)14(2,3)4)6-7-17-8-10-21-11-9-17/h5-11H2,1-4H3,(H,16,18)(H,19,20)/t15-/m0/s1
InChIKeyYHSKNQSUQKLYOU-HNNXBMFYSA-N
XLogP1.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-6-morpholin-4-ylhexanoic acid
CID 106713869
2,2-dimethyl-5-morpholin-4-ylpentanoic acid
CID 65254938
2-methyl-2-(3-morpholin-4-ylpropylamino)butanoic acid
CID 114994322
2-methyl-4-morpholin-4-ylbutan-2-ol
CID 79316740
3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid
CID 79791519
ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate
CID 122454826
methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677
ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
2-ethyl-2-(2-morpholin-4-ylethylsulfonyl)butanoic acid
CID 82183293
2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid
CID 62972427
2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid
CID 62973505

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid (CID 122454832) is (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid is CC[C@@](CCN1CCOCC1)(NC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid?
The InChIKey is YHSKNQSUQKLYOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-5-15(13(19)20,16-12(18)14(2,3)4)6-7-17-8-10-21-11-9-17/h5-11H2,1-4H3,(H,16,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid?
(2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)-2-ethyl-4-morpholin-4-ylbutanoic acid is sourced from PubChem (CID 122454832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).