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

C12H22N2O6 — CID 15790349

IUPAC(3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H22N2O6/c1-12(2,3)20-6-8(11(18)19-4)14-10(17)7(13)5-9(15)16/h7-8H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)/t7-,8-/m0/s1
InChIKeyYRLMETLJXZYSKF-YUMQZZPRSA-N
MW290.32 g/mol
LogP-0.74
Rot. Bonds7

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

(3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 15790349) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID15790349
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name(3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H22N2O6/c1-12(2,3)20-6-8(11(18)19-4)14-10(17)7(13)5-9(15)16/h7-8H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)/t7-,8-/m0/s1
InChIKeyYRLMETLJXZYSKF-YUMQZZPRSA-N
XLogP-0.74
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 15790349) is (3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YRLMETLJXZYSKF-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-12(2,3)20-6-8(11(18)19-4)14-10(17)7(13)5-9(15)16/h7-8H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)/t7-,8-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 290.32 g/mol, XLogP of -0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15790349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).