N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide

C19H27N3O3 — CID 69482973

IUPACN-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C(N)C(=O)NC[C@@H](NC(=O)c1cc2ccccc2o1)C(C)C
InChIInChI=1S/C19H27N3O3/c1-11(2)14(10-21-19(24)17(20)12(3)4)22-18(23)16-9-13-7-5-6-8-15(13)25-16/h5-9,11-12,14,17H,10,20H2,1-4H3,(H,21,24)(H,22,23)/t14-,17?/m1/s1
InChIKeyGBUOKTBWFJOZNC-XPCCGILXSA-N
MW345.44 g/mol
LogP2.29
Rot. Bonds7

About N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 69482973) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID69482973
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C(N)C(=O)NC[C@@H](NC(=O)c1cc2ccccc2o1)C(C)C
InChIInChI=1S/C19H27N3O3/c1-11(2)14(10-21-19(24)17(20)12(3)4)22-18(23)16-9-13-7-5-6-8-15(13)25-16/h5-9,11-12,14,17H,10,20H2,1-4H3,(H,21,24)(H,22,23)/t14-,17?/m1/s1
InChIKeyGBUOKTBWFJOZNC-XPCCGILXSA-N
XLogP2.29
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-4-methylpentan-3-yl)-1-benzofuran-2-carboxamide
CID 103751093
N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide
CID 129417735
N-[(2R)-2-amino-3-methylbutyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 69484472
N-(2-aminopropyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 69484360
tert-butyl N-[1-[[(2S)-1-(1-benzofuran-2-carbonylamino)-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91397570
N-(4-aminopentan-2-yl)-1-benzofuran-2-carboxamide
CID 113376830
N-(2-chloropropyl)-1-benzofuran-2-carboxamide
CID 114296217
N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide
CID 11949418
N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide
CID 69484464
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide (CID 69482973) is N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide is CC(C)C(N)C(=O)NC[C@@H](NC(=O)c1cc2ccccc2o1)C(C)C.
What is the InChIKey of N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is GBUOKTBWFJOZNC-XPCCGILXSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-11(2)14(10-21-19(24)17(20)12(3)4)22-18(23)16-9-13-7-5-6-8-15(13)25-16/h5-9,11-12,14,17H,10,20H2,1-4H3,(H,21,24)(H,22,23)/t14-,17?/m1/s1.
What are the key properties of N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69482973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).