(2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid

C12H20N2O7 — CID 104969899

IUPAC(2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid
SMILESCC1(C)CN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC(CO)O1
InChIInChI=1S/C12H20N2O7/c1-12(2)6-14(4-7(5-15)21-12)11(20)13-8(10(18)19)3-9(16)17/h7-8,15H,3-6H2,1-2H3,(H,13,20)(H,16,17)(H,18,19)/t7?,8-/m0/s1
InChIKeySAOODOLJSNHCSU-MQWKRIRWSA-N
MW304.30 g/mol
LogP-0.90
Rot. Bonds5

About (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid

(2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid (PubChem CID 104969899) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid
PubChem CID104969899
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name(2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid
SMILESCC1(C)CN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC(CO)O1
InChIInChI=1S/C12H20N2O7/c1-12(2)6-14(4-7(5-15)21-12)11(20)13-8(10(18)19)3-9(16)17/h7-8,15H,3-6H2,1-2H3,(H,13,20)(H,16,17)(H,18,19)/t7?,8-/m0/s1
InChIKeySAOODOLJSNHCSU-MQWKRIRWSA-N
XLogP-0.90
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

(2R)-4-hydroxy-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanoic acid
CID 107829358
4-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]-2-methylbutanoic acid
CID 114777599
3-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]propanoic acid
CID 114777782
(2R)-3-hydroxy-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid
CID 80756754
1-[[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 114777601
3-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 114777725
[1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 114779000
1-[(6R)-6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 166408409
3-amino-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-4,4-dimethylpentan-1-one
CID 114776669
6-(hydroxymethyl)-N-(4-methoxyphenyl)-2,2-dimethylmorpholine-4-carboxamide
CID 114779052
(2S)-4-hydroxy-2-[[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]amino]butanoic acid
CID 114005918
[1-(aminomethyl)cyclopentyl]-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid (CID 104969899) is (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid is CC1(C)CN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC(CO)O1.
What is the InChIKey of (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid?
The InChIKey is SAOODOLJSNHCSU-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-12(2)6-14(4-7(5-15)21-12)11(20)13-8(10(18)19)3-9(16)17/h7-8,15H,3-6H2,1-2H3,(H,13,20)(H,16,17)(H,18,19)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid?
(2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid has a molecular weight of 304.30 g/mol, XLogP of -0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 104969899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).