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

C9H16N2O6 — CID 22872786

IUPAC(3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O
InChIInChI=1S/C9H16N2O6/c1-4(12)7(9(16)17-2)11-8(15)5(10)3-6(13)14/h4-5,7,12H,3,10H2,1-2H3,(H,11,15)(H,13,14)/t4-,5+,7+/m1/s1
InChIKeyAQPAHBCOAMAPBN-ZDLURKLDSA-N
MW248.23 g/mol
LogP-2.17
Rot. Bonds6

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

(3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22872786) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID22872786
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name(3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O
InChIInChI=1S/C9H16N2O6/c1-4(12)7(9(16)17-2)11-8(15)5(10)3-6(13)14/h4-5,7,12H,3,10H2,1-2H3,(H,11,15)(H,13,14)/t4-,5+,7+/m1/s1
InChIKeyAQPAHBCOAMAPBN-ZDLURKLDSA-N
XLogP-2.17
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-2.17
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,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 22872786) is (3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is 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-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is AQPAHBCOAMAPBN-ZDLURKLDSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17-2)11-8(15)5(10)3-6(13)14/h4-5,7,12H,3,10H2,1-2H3,(H,11,15)(H,13,14)/t4-,5+,7+/m1/s1.
What are the key properties of (3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 248.23 g/mol, XLogP of -2.17, 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,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22872786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).