(2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid

C16H23NO4S — CID 122069145

IUPAC(2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)CC1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-11(2)7-15(16(18)19)17-22(20,21)10-12-8-13-5-3-4-6-14(13)9-12/h3-6,11-12,15,17H,7-10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyXLVMAXCRUFSJOE-HNNXBMFYSA-N
MW325.43 g/mol
LogP1.82
Rot. Bonds7

About (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid

(2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid (PubChem CID 122069145) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid
PubChem CID122069145
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)CC1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-11(2)7-15(16(18)19)17-22(20,21)10-12-8-13-5-3-4-6-14(13)9-12/h3-6,11-12,15,17H,7-10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyXLVMAXCRUFSJOE-HNNXBMFYSA-N
XLogP1.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 107842992
(2S)-4-methyl-2-(propylsulfonylamino)pentanoic acid
CID 42256033
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2R)-2-(cyclopropylsulfonylamino)-4-methylpentanoic acid
CID 78996641
(2R)-4-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977908
(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
CID 104977832
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 167838567
(2S)-4-methyl-2-[(1-methylcyclopropyl)sulfonylamino]pentanoic acid
CID 122069192
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid (CID 122069145) is (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid is CC(C)C[C@H](NS(=O)(=O)CC1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid?
The InChIKey is XLVMAXCRUFSJOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(2)7-15(16(18)19)17-22(20,21)10-12-8-13-5-3-4-6-14(13)9-12/h3-6,11-12,15,17H,7-10H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid?
(2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid has a molecular weight of 325.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 122069145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).