(2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid

C14H18N2O5 — CID 63715216

IUPAC(2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid
SMILESCOc1cc(CC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1C
InChIInChI=1S/C14H18N2O5/c1-8-3-4-9(5-11(8)21-2)6-13(18)16-10(14(19)20)7-12(15)17/h3-5,10H,6-7H2,1-2H3,(H2,15,17)(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyBSOBEOLIHSJIMP-JTQLQIEISA-N
MW294.31 g/mol
LogP-0.01
Rot. Bonds7

About (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 63715216) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid
PubChem CID63715216
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid
SMILESCOc1cc(CC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1C
InChIInChI=1S/C14H18N2O5/c1-8-3-4-9(5-11(8)21-2)6-13(18)16-10(14(19)20)7-12(15)17/h3-5,10H,6-7H2,1-2H3,(H2,15,17)(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyBSOBEOLIHSJIMP-JTQLQIEISA-N
XLogP-0.01
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-hydroxy-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]butanoic acid
CID 107822772
4-amino-2-[[2-(2-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 43216762
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid
CID 114004738
(2S)-4-amino-2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 61141581
4-amino-2-[3-(2-methoxyphenyl)propanoylamino]-4-oxobutanoic acid
CID 43240218
3-cyclopropyl-3-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]propanoic acid
CID 81368722
N-(2-aminoethyl)-2-(3-methoxy-4-methylphenyl)acetamide;hydrochloride
CID 119383063
3-methoxy-4-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]butanoic acid
CID 103153347
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[[2-(4-ethylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 107821449

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid (CID 63715216) is (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid is COc1cc(CC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1C.
What is the InChIKey of (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is BSOBEOLIHSJIMP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8-3-4-9(5-11(8)21-2)6-13(18)16-10(14(19)20)7-12(15)17/h3-5,10H,6-7H2,1-2H3,(H2,15,17)(H,16,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63715216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).