(2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid

C18H25NO5S — CID 120614683

IUPAC(2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C18H25NO5S/c1-2-3-7-16(18(21)22)19-17(20)10-11-25(23,24)15-9-8-13-5-4-6-14(13)12-15/h8-9,12,16H,2-7,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyODBMQRAKQQPLBB-INIZCTEOSA-N
MW367.47 g/mol
LogP2.10
Rot. Bonds9

About (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid

(2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid (PubChem CID 120614683) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid
PubChem CID120614683
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name(2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C18H25NO5S/c1-2-3-7-16(18(21)22)19-17(20)10-11-25(23,24)15-9-8-13-5-4-6-14(13)12-15/h8-9,12,16H,2-7,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyODBMQRAKQQPLBB-INIZCTEOSA-N
XLogP2.10
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 120507153
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[2-(methylamino)propyl]propanamide
CID 120826990
6-butylsulfonyl-1,2,3,4-tetrahydronaphthalene
CID 158665045
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
N-(3-aminopropyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 119406690
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-one
CID 64642185
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
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 86951195
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one
CID 64641999
3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid
CID 119233149
(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid
CID 112733090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid (CID 120614683) is (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid?
The InChIKey is ODBMQRAKQQPLBB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-2-3-7-16(18(21)22)19-17(20)10-11-25(23,24)15-9-8-13-5-4-6-14(13)12-15/h8-9,12,16H,2-7,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid?
(2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid has a molecular weight of 367.47 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120614683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).