methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate

C17H21NO5 — CID 88578550

IUPACmethyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1
InChIInChI=1S/C17H21NO5/c1-10(2)7-13(17(20)22-4)18-16(19)15-9-11-8-12(21-3)5-6-14(11)23-15/h5-6,8-10,13H,7H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyOLECWEKBGCLHBS-ZDUSSCGKSA-N
MW319.36 g/mol
LogP2.76
Rot. Bonds6

About methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate

methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 88578550) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate
PubChem CID88578550
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1
InChIInChI=1S/C17H21NO5/c1-10(2)7-13(17(20)22-4)18-16(19)15-9-11-8-12(21-3)5-6-14(11)23-15/h5-6,8-10,13H,7H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyOLECWEKBGCLHBS-ZDUSSCGKSA-N
XLogP2.76
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate (CID 88578550) is methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1.
What is the InChIKey of methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is OLECWEKBGCLHBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(2)7-13(17(20)22-4)18-16(19)15-9-11-8-12(21-3)5-6-14(11)23-15/h5-6,8-10,13H,7H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 319.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 88578550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).