(3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C8H14N2O6 — CID 22872785

IUPAC(3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C8H14N2O6/c1-16-8(15)5(3-11)10-7(14)4(9)2-6(12)13/h4-5,11H,2-3,9H2,1H3,(H,10,14)(H,12,13)/t4-,5-/m0/s1
InChIKeyXDKIZTIFFHMFMZ-WHFBIAKZSA-N
MW234.21 g/mol
LogP-2.56
Rot. Bonds6

About (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22872785) has the molecular formula C8H14N2O6 and a molecular weight of 234.21 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID22872785
Molecular FormulaC8H14N2O6
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Name(3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C8H14N2O6/c1-16-8(15)5(3-11)10-7(14)4(9)2-6(12)13/h4-5,11H,2-3,9H2,1H3,(H,10,14)(H,12,13)/t4-,5-/m0/s1
InChIKeyXDKIZTIFFHMFMZ-WHFBIAKZSA-N
XLogP-2.56
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-2.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 22872785) is (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XDKIZTIFFHMFMZ-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H14N2O6/c1-16-8(15)5(3-11)10-7(14)4(9)2-6(12)13/h4-5,11H,2-3,9H2,1H3,(H,10,14)(H,12,13)/t4-,5-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 234.21 g/mol, XLogP of -2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22872785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).