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

C11H20N2O6 — CID 118719106

IUPAC(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O
InChIInChI=1S/C11H20N2O6/c1-3-4-19-11(18)9(6(2)14)13-10(17)7(12)5-8(15)16/h6-7,9,14H,3-5,12H2,1-2H3,(H,13,17)(H,15,16)/t6-,7+,9-/m1/s1
InChIKeyOAXLSXDYFAZOMA-BKPPORCPSA-N
MW276.29 g/mol
LogP-1.39
Rot. Bonds8

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

(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118719106) has the molecular formula C11H20N2O6 and a molecular weight of 276.29 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID118719106
Molecular FormulaC11H20N2O6
Molecular Weight276.29 g/mol
Exact Mass276.13
IUPAC Name(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O
InChIInChI=1S/C11H20N2O6/c1-3-4-19-11(18)9(6(2)14)13-10(17)7(12)5-8(15)16/h6-7,9,14H,3-5,12H2,1-2H3,(H,13,17)(H,15,16)/t6-,7+,9-/m1/s1
InChIKeyOAXLSXDYFAZOMA-BKPPORCPSA-N
XLogP-1.39
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 118719103
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-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18253278
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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250113
3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid
CID 54369647
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18252958
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250432
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
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18247632
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248424

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid (CID 118719106) is (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid is CCCOC(=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-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is OAXLSXDYFAZOMA-BKPPORCPSA-N. The full InChI is InChI=1S/C11H20N2O6/c1-3-4-19-11(18)9(6(2)14)13-10(17)7(12)5-8(15)16/h6-7,9,14H,3-5,12H2,1-2H3,(H,13,17)(H,15,16)/t6-,7+,9-/m1/s1.
What are the key properties of (3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 276.29 g/mol, XLogP of -1.39, 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-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118719106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).