(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid

C13H15NO6S — CID 112733090

IUPAC(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C13H15NO6S/c15-12(16)7-11(13(17)18)14-21(19,20)10-5-4-8-2-1-3-9(8)6-10/h4-6,11,14H,1-3,7H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeySXILSINZWXTQCS-NSHDSACASA-N
MW313.33 g/mol
LogP0.38
Rot. Bonds6

About (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid

(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid (PubChem CID 112733090) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid
PubChem CID112733090
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C13H15NO6S/c15-12(16)7-11(13(17)18)14-21(19,20)10-5-4-8-2-1-3-9(8)6-10/h4-6,11,14H,1-3,7H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeySXILSINZWXTQCS-NSHDSACASA-N
XLogP0.38
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pentanoic acid
CID 43631170
(2S)-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pentanoic acid
CID 104934811
(2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)butanoic acid
CID 79009391
2-[(4-aminophenyl)sulfonylamino]butanedioic acid
CID 71945726
2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid
CID 115144370
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
CID 112732992
2-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
CID 62676412
2-(3,5-dihydroxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetic acid
CID 167766250
(2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid
CID 120968753
methyl (2R)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 113257635
(2S)-N-ethyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 8802711
N-[(2R)-1-hydroxypropan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 39086781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid (CID 112733090) is (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid is O=C(O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid?
The InChIKey is SXILSINZWXTQCS-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO6S/c15-12(16)7-11(13(17)18)14-21(19,20)10-5-4-8-2-1-3-9(8)6-10/h4-6,11,14H,1-3,7H2,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid?
(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid has a molecular weight of 313.33 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid is sourced from PubChem (CID 112733090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).