(2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid

C16H19NO4 — CID 119194155

IUPAC(2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc2cccc(C)c2o1)C(=O)O
InChIInChI=1S/C16H19NO4/c1-4-9(2)13(16(19)20)17-15(18)12-8-11-7-5-6-10(3)14(11)21-12/h5-9,13H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1
InChIKeySJFJOEXRCCGNIJ-ZANVPECISA-N
MW289.33 g/mol
LogP2.97
Rot. Bonds5

About (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid (PubChem CID 119194155) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
PubChem CID119194155
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc2cccc(C)c2o1)C(=O)O
InChIInChI=1S/C16H19NO4/c1-4-9(2)13(16(19)20)17-15(18)12-8-11-7-5-6-10(3)14(11)21-12/h5-9,13H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1
InChIKeySJFJOEXRCCGNIJ-ZANVPECISA-N
XLogP2.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(7-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 71915499
(2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid
CID 61389773
N-[(1S)-1-(4-methoxyphenyl)ethyl]-7-methyl-1-benzofuran-2-carboxamide
CID 100795374
2-(7-methyl-1-benzofuran-2-yl)butanoic acid
CID 82614755
N-tert-butyl-7-methyl-1-benzofuran-2-carboxamide
CID 48980635
3-methyl-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 43209831
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
N-(2-ethylphenyl)-7-methyl-1-benzofuran-2-carboxamide
CID 48981916
N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794085
5-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 119234840
(2S,3S)-3-methyl-2-[(4-methyl-1,3-oxazole-2-carbonyl)amino]pentanoic acid
CID 110835139
3-amino-1-(7-methyl-1-benzofuran-2-yl)butan-1-one
CID 114736309

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid (CID 119194155) is (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc2cccc(C)c2o1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid?
The InChIKey is SJFJOEXRCCGNIJ-ZANVPECISA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-9(2)13(16(19)20)17-15(18)12-8-11-7-5-6-10(3)14(11)21-12/h5-9,13H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119194155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).