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

C15H20N2O6 — CID 73348526

IUPAC(3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1ccccc1OC)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H20N2O6/c1-22-12-6-4-3-5-9(12)7-11(15(21)23-2)17-14(20)10(16)8-13(18)19/h3-6,10-11H,7-8,16H2,1-2H3,(H,17,20)(H,18,19)/t10-,11?/m0/s1
InChIKeyVNDOQGWGOYFDOR-VUWPPUDQSA-N
MW324.33 g/mol
LogP-0.30
Rot. Bonds8

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

(3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73348526) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID73348526
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1ccccc1OC)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H20N2O6/c1-22-12-6-4-3-5-9(12)7-11(15(21)23-2)17-14(20)10(16)8-13(18)19/h3-6,10-11H,7-8,16H2,1-2H3,(H,17,20)(H,18,19)/t10-,11?/m0/s1
InChIKeyVNDOQGWGOYFDOR-VUWPPUDQSA-N
XLogP-0.30
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.30
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-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 73348526) is (3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(Cc1ccccc1OC)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is VNDOQGWGOYFDOR-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-22-12-6-4-3-5-9(12)7-11(15(21)23-2)17-14(20)10(16)8-13(18)19/h3-6,10-11H,7-8,16H2,1-2H3,(H,17,20)(H,18,19)/t10-,11?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 324.33 g/mol, XLogP of -0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73348526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).