1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate

C14H18N2O5 — CID 56997215

IUPAC1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate
SMILESCOC(=O)C[C@H](N)C(=O)OC(=O)[C@H](C)Nc1ccccc1
InChIInChI=1S/C14H18N2O5/c1-9(16-10-6-4-3-5-7-10)13(18)21-14(19)11(15)8-12(17)20-2/h3-7,9,11,16H,8,15H2,1-2H3/t9-,11-/m0/s1
InChIKeyWMWJPUVYYSLGOL-ONGXEEELSA-N
MW294.31 g/mol
LogP0.45
Rot. Bonds6

About 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate

1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate (PubChem CID 56997215) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate.

Molecular Properties

Compound Name1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate
PubChem CID56997215
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate
SMILESCOC(=O)C[C@H](N)C(=O)OC(=O)[C@H](C)Nc1ccccc1
InChIInChI=1S/C14H18N2O5/c1-9(16-10-6-4-3-5-7-10)13(18)21-14(19)11(15)8-12(17)20-2/h3-7,9,11,16H,8,15H2,1-2H3/t9-,11-/m0/s1
InChIKeyWMWJPUVYYSLGOL-ONGXEEELSA-N
XLogP0.45
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate
CID 57220161
methyl 2-anilinopropanoate
CID 3417283
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 3-anilino-4-methylpentanoate
CID 86003942
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
2-anilinopropanoate
CID 19754798
(2R)-2-anilinopropanoate
CID 6946450
dimethyl (2R)-2-aminobutanedioate
CID 6994535
nitro (2S)-2-anilinopropanoate
CID 70085628
1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate
CID 57111089
2-anilinopropanoic acid;hydrochloride
CID 19096756
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
The IUPAC name of 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate (CID 56997215) is 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate.
What is the SMILES notation for 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
The canonical SMILES for 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate is COC(=O)C[C@H](N)C(=O)OC(=O)[C@H](C)Nc1ccccc1.
What is the InChIKey of 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
The InChIKey is WMWJPUVYYSLGOL-ONGXEEELSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(16-10-6-4-3-5-7-10)13(18)21-14(19)11(15)8-12(17)20-2/h3-7,9,11,16H,8,15H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate has a molecular weight of 294.31 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate is sourced from PubChem (CID 56997215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).