(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid

C13H15NO6 — CID 80741011

IUPAC(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccccc1O)C(=O)O
InChIInChI=1S/C13H15NO6/c1-20-12(17)7-9(13(18)19)14-11(16)6-8-4-2-3-5-10(8)15/h2-5,9,15H,6-7H2,1H3,(H,14,16)(H,18,19)/t9-/m0/s1
InChIKeyVPJDVTDPFIPXRX-VIFPVBQESA-N
MW281.26 g/mol
LogP0.07
Rot. Bonds6

About (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 80741011) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID80741011
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccccc1O)C(=O)O
InChIInChI=1S/C13H15NO6/c1-20-12(17)7-9(13(18)19)14-11(16)6-8-4-2-3-5-10(8)15/h2-5,9,15H,6-7H2,1H3,(H,14,16)(H,18,19)/t9-/m0/s1
InChIKeyVPJDVTDPFIPXRX-VIFPVBQESA-N
XLogP0.07
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820559
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
CID 6543579
2-[[2-(2-hydroxyphenyl)acetyl]amino]pentanoic acid
CID 80740485
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
4-hydroxy-2-[[2-(2-hydroxyphenyl)acetyl]amino]butanoic acid
CID 80741384
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate
CID 71358472
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
4-amino-2-[[2-(2-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 43216762
(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
CID 63307236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 80741011) is (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Cc1ccccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is VPJDVTDPFIPXRX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO6/c1-20-12(17)7-9(13(18)19)14-11(16)6-8-4-2-3-5-10(8)15/h2-5,9,15H,6-7H2,1H3,(H,14,16)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 80741011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).