(2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid

C12H14N2O4 — CID 122177971

IUPAC(2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid
SMILESCN(C=O)c1ccccc1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-14(7-15)10-5-3-2-4-8(10)11(16)6-9(13)12(17)18/h2-5,7,9H,6,13H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyVLXNPWPBOLYUNU-VIFPVBQESA-N
MW250.25 g/mol
LogP0.26
Rot. Bonds6

About (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid

(2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid (PubChem CID 122177971) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid
PubChem CID122177971
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid
SMILESCN(C=O)c1ccccc1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-14(7-15)10-5-3-2-4-8(10)11(16)6-9(13)12(17)18/h2-5,7,9H,6,13H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyVLXNPWPBOLYUNU-VIFPVBQESA-N
XLogP0.26
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[formyl(methyl)amino]phenyl]-2-oxoethyl] methanesulfonate
CID 88517179
(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid
CID 22839137
2-amino-4-methyl-6-oxo-6-(2-phenylphenyl)hexanoic acid
CID 23436479
2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
CID 145273559
N-[2-(dimethylamino)phenyl]-N-methylformamide
CID 142965400
(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
CID 70525182
[2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate
CID 170071650
2-amino-4-hydroxy-4-phenylbutanoic acid
CID 11997564
N-[2-[formyl(methyl)amino]phenyl]acetamide
CID 130011413
(2S)-2-amino-3-hydroxypropanoic acid;2-hydroxybenzoic acid
CID 157145146
2-amino-3-hydroxypropanoic acid;2-hydroxybenzoic acid
CID 70187376
(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid
CID 106702770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid (CID 122177971) is (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid is CN(C=O)c1ccccc1C(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid?
The InChIKey is VLXNPWPBOLYUNU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O4/c1-14(7-15)10-5-3-2-4-8(10)11(16)6-9(13)12(17)18/h2-5,7,9H,6,13H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid?
(2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-[formyl(methyl)amino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 122177971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).