(2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid

C16H21NO5 — CID 119360908

IUPAC(2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)oc2c1C(=O)CCC2
InChIInChI=1S/C16H21NO5/c1-8(2)7-10(16(20)21)17-15(19)14-9(3)13-11(18)5-4-6-12(13)22-14/h8,10H,4-7H2,1-3H3,(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyRSPOUQNERSBIPZ-JTQLQIEISA-N
MW307.35 g/mol
LogP2.34
Rot. Bonds5

About (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid

(2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid (PubChem CID 119360908) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid
PubChem CID119360908
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)oc2c1C(=O)CCC2
InChIInChI=1S/C16H21NO5/c1-8(2)7-10(16(20)21)17-15(19)14-9(3)13-11(18)5-4-6-12(13)22-14/h8,10H,4-7H2,1-3H3,(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyRSPOUQNERSBIPZ-JTQLQIEISA-N
XLogP2.34
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119237686
N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 47232987
N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51956516
N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 95330806
2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid
CID 119205621
(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119361264
3-methyl-4-oxo-N-(piperidin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride
CID 119462036
3-methyl-N-(2-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 120599872
N-(1-benzyl-1,2,4-triazol-3-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51120679
(2R)-2-[(5-bromofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 30077278
2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240889
(2R)-4-methyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]pentanoic acid
CID 30053503

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid (CID 119360908) is (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid is Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)oc2c1C(=O)CCC2.
What is the InChIKey of (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid?
The InChIKey is RSPOUQNERSBIPZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21NO5/c1-8(2)7-10(16(20)21)17-15(19)14-9(3)13-11(18)5-4-6-12(13)22-14/h8,10H,4-7H2,1-3H3,(H,17,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119360908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).