(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C12H22N2O6 — CID 118719103

IUPAC(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O
InChIInChI=1S/C12H22N2O6/c1-6(2)5-20-12(19)10(7(3)15)14-11(18)8(13)4-9(16)17/h6-8,10,15H,4-5,13H2,1-3H3,(H,14,18)(H,16,17)/t7-,8+,10-/m1/s1
InChIKeyMMZWGOHBSMLSIA-KHQFGBGNSA-N
MW290.32 g/mol
LogP-1.15
Rot. Bonds8

About (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118719103) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID118719103
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O
InChIInChI=1S/C12H22N2O6/c1-6(2)5-20-12(19)10(7(3)15)14-11(18)8(13)4-9(16)17/h6-8,10,15H,4-5,13H2,1-3H3,(H,14,18)(H,16,17)/t7-,8+,10-/m1/s1
InChIKeyMMZWGOHBSMLSIA-KHQFGBGNSA-N
XLogP-1.15
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid
CID 118719106
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18253212
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254422
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250433
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192
3-amino-4-[[3-methyl-1-(2-methylpropanoyloxy)butan-2-yl]amino]-4-oxobutanoic acid
CID 54505113
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18253278
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250830
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253211
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250113
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18252958
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18219471

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 118719103) is (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O.
What is the InChIKey of (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MMZWGOHBSMLSIA-KHQFGBGNSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-6(2)5-20-12(19)10(7(3)15)14-11(18)8(13)4-9(16)17/h6-8,10,15H,4-5,13H2,1-3H3,(H,14,18)(H,16,17)/t7-,8+,10-/m1/s1.
What are the key properties of (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 290.32 g/mol, XLogP of -1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118719103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).