2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid

C14H18N2O4S — CID 167891536

IUPAC2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid
SMILESC=C(C)CC(NS(=O)(=O)N1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-10(2)7-13(14(17)18)15-21(19,20)16-8-11-5-3-4-6-12(11)9-16/h3-6,13,15H,1,7-9H2,2H3,(H,17,18)
InChIKeyONKITUPCWQHWTR-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.26
Rot. Bonds6

About 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid

2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid (PubChem CID 167891536) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid
PubChem CID167891536
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid
SMILESC=C(C)CC(NS(=O)(=O)N1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-10(2)7-13(14(17)18)15-21(19,20)16-8-11-5-3-4-6-12(11)9-16/h3-6,13,15H,1,7-9H2,2H3,(H,17,18)
InChIKeyONKITUPCWQHWTR-UHFFFAOYSA-N
XLogP1.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
CID 81086162
2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid
CID 70057612
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
(2R)-2-(azetidin-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 122069411
4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid
CID 63055046
N-[(2R)-1-aminopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104873267
(2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid
CID 167837249
2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014
(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041
(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid
CID 107566796
2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43470011

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid (CID 167891536) is 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid is C=C(C)CC(NS(=O)(=O)N1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid?
The InChIKey is ONKITUPCWQHWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10(2)7-13(14(17)18)15-21(19,20)16-8-11-5-3-4-6-12(11)9-16/h3-6,13,15H,1,7-9H2,2H3,(H,17,18).
What are the key properties of 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid?
2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid is sourced from PubChem (CID 167891536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).