N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide

C17H18N2O4 — CID 119063541

IUPACN-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide
SMILESC#CCNC(=O)[C@@H](NC(=O)c1cc2cc(C)ccc2o1)[C@@H](C)O
InChIInChI=1S/C17H18N2O4/c1-4-7-18-17(22)15(11(3)20)19-16(21)14-9-12-8-10(2)5-6-13(12)23-14/h1,5-6,8-9,11,15,20H,7H2,2-3H3,(H,18,22)(H,19,21)/t11-,15+/m1/s1
InChIKeyNTYRVTJEJROLHG-ABAIWWIYSA-N
MW314.34 g/mol
LogP0.97
Rot. Bonds5

About N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide

N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide (PubChem CID 119063541) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide
PubChem CID119063541
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide
SMILESC#CCNC(=O)[C@@H](NC(=O)c1cc2cc(C)ccc2o1)[C@@H](C)O
InChIInChI=1S/C17H18N2O4/c1-4-7-18-17(22)15(11(3)20)19-16(21)14-9-12-8-10(2)5-6-13(12)23-14/h1,5-6,8-9,11,15,20H,7H2,2-3H3,(H,18,22)(H,19,21)/t11-,15+/m1/s1
InChIKeyNTYRVTJEJROLHG-ABAIWWIYSA-N
XLogP0.97
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 65314853
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 55012612
N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
CID 114296664
N-(2-hydroxy-4-methylpentyl)-5-methyl-1-benzofuran-2-carboxamide
CID 103771495
4-[(dimethylamino)methyl]-N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 119066166
5-methyl-N-(2-methylpropoxy)-1-benzofuran-2-carboxamide
CID 115409727
N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 113272749
N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 106184484
N-(2-aminobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 63731357
N-(4-amino-1-methoxybutan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 106152091
1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one
CID 105108138
N-(2-hydroxypropyl)-N,5-dimethyl-1-benzofuran-2-carboxamide
CID 62335366

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide (CID 119063541) is N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide is C#CCNC(=O)[C@@H](NC(=O)c1cc2cc(C)ccc2o1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide?
The InChIKey is NTYRVTJEJROLHG-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-7-18-17(22)15(11(3)20)19-16(21)14-9-12-8-10(2)5-6-13(12)23-14/h1,5-6,8-9,11,15,20H,7H2,2-3H3,(H,18,22)(H,19,21)/t11-,15+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide?
N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 119063541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).