3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid

C8H13NO6 — CID 101050675

IUPAC3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid
SMILESCOC(=O)CCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C8H13NO6/c1-15-7(12)3-2-6(11)9-5(4-10)8(13)14/h5,10H,2-4H2,1H3,(H,9,11)(H,13,14)
InChIKeyCFPZDRLBWRHILE-UHFFFAOYSA-N
MW219.19 g/mol
LogP-1.50
Rot. Bonds6

About 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid

3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid (PubChem CID 101050675) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid
PubChem CID101050675
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid
SMILESCOC(=O)CCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C8H13NO6/c1-15-7(12)3-2-6(11)9-5(4-10)8(13)14/h5,10H,2-4H2,1H3,(H,9,11)(H,13,14)
InChIKeyCFPZDRLBWRHILE-UHFFFAOYSA-N
XLogP-1.50
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-hydroxy-2-(4-methylpentanoylamino)propanoic acid
CID 28778534
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
3-hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
(2R)-3-hydroxy-2-(3-propoxypropanoylamino)propanoic acid
CID 80750974
(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 61458313
(2R)-2-(3-ethoxypropanoylamino)-3-hydroxypropanoic acid
CID 80750602
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62955917
(2R)-2-[(4-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 80751277
2-[(4-ethoxy-4-oxobutanoyl)amino]-4-hydroxybutanoic acid
CID 61242771
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid (CID 101050675) is 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid is COC(=O)CCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid?
The InChIKey is CFPZDRLBWRHILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c1-15-7(12)3-2-6(11)9-5(4-10)8(13)14/h5,10H,2-4H2,1H3,(H,9,11)(H,13,14).
What are the key properties of 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid?
3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid has a molecular weight of 219.19 g/mol, XLogP of -1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid is sourced from PubChem (CID 101050675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).