4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C12H21NO6 — CID 107214917

IUPAC4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOC(=O)C(O)CNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H21NO6/c1-7(2)12(3,11(17)18)5-9(15)13-6-8(14)10(16)19-4/h7-8,14H,5-6H2,1-4H3,(H,13,15)(H,17,18)
InChIKeyPXMAWXFHDXCHFQ-UHFFFAOYSA-N
MW275.30 g/mol
LogP-0.23
Rot. Bonds7

About 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 107214917) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID107214917
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOC(=O)C(O)CNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H21NO6/c1-7(2)12(3,11(17)18)5-9(15)13-6-8(14)10(16)19-4/h7-8,14H,5-6H2,1-4H3,(H,13,15)(H,17,18)
InChIKeyPXMAWXFHDXCHFQ-UHFFFAOYSA-N
XLogP-0.23
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Related Compounds

4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 115405506
methyl 3-[(3-amino-3-methylbutanoyl)amino]-2-hydroxypropanoate
CID 107222707
4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61142963
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 82706184
2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54931765
6-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-6-oxohexanoic acid
CID 107214923
methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-2-hydroxypropanoate
CID 107222651
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61499247
2-methyl-4-(3-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54949758
2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
CID 82940325
4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 107214917) is 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is COC(=O)C(O)CNC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is PXMAWXFHDXCHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-7(2)12(3,11(17)18)5-9(15)13-6-8(14)10(16)19-4/h7-8,14H,5-6H2,1-4H3,(H,13,15)(H,17,18).
What are the key properties of 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 275.30 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 107214917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).