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

C12H15NO5 — CID 6543579

IUPAC(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NCc1ccccc1O)C(=O)O
InChIInChI=1S/C12H15NO5/c1-18-11(15)6-9(12(16)17)13-7-8-4-2-3-5-10(8)14/h2-5,9,13-14H,6-7H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyMGKIFNXJFGCNGY-VIFPVBQESA-N
MW253.25 g/mol
LogP0.50
Rot. Bonds6

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

(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 6543579) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID6543579
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NCc1ccccc1O)C(=O)O
InChIInChI=1S/C12H15NO5/c1-18-11(15)6-9(12(16)17)13-7-8-4-2-3-5-10(8)14/h2-5,9,13-14H,6-7H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyMGKIFNXJFGCNGY-VIFPVBQESA-N
XLogP0.50
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
(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
2-[(2-hydroxyphenyl)methylamino]-3-methoxypropanamide
CID 115774727
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
(3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid
CID 46896557
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
CID 10060925
(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
CID 63307236
(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate
CID 71358472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid (CID 6543579) is (2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NCc1ccccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is MGKIFNXJFGCNGY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO5/c1-18-11(15)6-9(12(16)17)13-7-8-4-2-3-5-10(8)14/h2-5,9,13-14H,6-7H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 6543579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).