methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate

C12H16N2O4 — CID 171237983

IUPACmethyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)c1cc(C[C@@H](N)C(=O)OC)ccc1N
InChIInChI=1S/C12H16N2O4/c1-17-11(15)8-5-7(3-4-9(8)13)6-10(14)12(16)18-2/h3-5,10H,6,13-14H2,1-2H3/t10-/m1/s1
InChIKeyRNHVUTLAQIDLLP-SNVBAGLBSA-N
MW252.27 g/mol
LogP0.10
Rot. Bonds4

About methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate

methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate (PubChem CID 171237983) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
PubChem CID171237983
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)c1cc(C[C@@H](N)C(=O)OC)ccc1N
InChIInChI=1S/C12H16N2O4/c1-17-11(15)8-5-7(3-4-9(8)13)6-10(14)12(16)18-2/h3-5,10H,6,13-14H2,1-2H3/t10-/m1/s1
InChIKeyRNHVUTLAQIDLLP-SNVBAGLBSA-N
XLogP0.10
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate 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

methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
CID 171238463
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate?
The IUPAC name of methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate (CID 171237983) is methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate is COC(=O)c1cc(C[C@@H](N)C(=O)OC)ccc1N.
What is the InChIKey of methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate?
The InChIKey is RNHVUTLAQIDLLP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11(15)8-5-7(3-4-9(8)13)6-10(14)12(16)18-2/h3-5,10H,6,13-14H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate?
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 252.27 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 171237983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).