methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate

C16H19NO5 — CID 97252425

IUPACmethyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](O)CNC(=O)c1oc2c(C)ccc(C)c2c1C
InChIInChI=1S/C16H19NO5/c1-8-5-6-9(2)13-12(8)10(3)14(22-13)15(19)17-7-11(18)16(20)21-4/h5-6,11,18H,7H2,1-4H3,(H,17,19)/t11-/m0/s1
InChIKeyVACBLLOPJJYHKX-NSHDSACASA-N
MW305.33 g/mol
LogP1.62
Rot. Bonds4

About methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate

methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate (PubChem CID 97252425) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate
PubChem CID97252425
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](O)CNC(=O)c1oc2c(C)ccc(C)c2c1C
InChIInChI=1S/C16H19NO5/c1-8-5-6-9(2)13-12(8)10(3)14(22-13)15(19)17-7-11(18)16(20)21-4/h5-6,11,18H,7H2,1-4H3,(H,17,19)/t11-/m0/s1
InChIKeyVACBLLOPJJYHKX-NSHDSACASA-N
XLogP1.62
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate (CID 97252425) is methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate is COC(=O)[C@@H](O)CNC(=O)c1oc2c(C)ccc(C)c2c1C.
What is the InChIKey of methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate?
The InChIKey is VACBLLOPJJYHKX-NSHDSACASA-N. The full InChI is InChI=1S/C16H19NO5/c1-8-5-6-9(2)13-12(8)10(3)14(22-13)15(19)17-7-11(18)16(20)21-4/h5-6,11,18H,7H2,1-4H3,(H,17,19)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate?
methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate has a molecular weight of 305.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate is sourced from PubChem (CID 97252425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).