(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid

C17H24N2O5S — CID 120615275

IUPAC(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-2-3-10-14(17(21)22)18-16(20)15-11-7-12-19(15)25(23,24)13-8-5-4-6-9-13/h4-6,8-9,14-15H,2-3,7,10-12H2,1H3,(H,18,20)(H,21,22)/t14-,15?/m0/s1
InChIKeyABEYQAPVGFIHRM-MLCCFXAWSA-N
MW368.46 g/mol
LogP1.60
Rot. Bonds8

About (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 120615275) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID120615275
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-2-3-10-14(17(21)22)18-16(20)15-11-7-12-19(15)25(23,24)13-8-5-4-6-9-13/h4-6,8-9,14-15H,2-3,7,10-12H2,1H3,(H,18,20)(H,21,22)/t14-,15?/m0/s1
InChIKeyABEYQAPVGFIHRM-MLCCFXAWSA-N
XLogP1.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801
2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 18509091
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611813
3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611850
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 30837322
(2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid
CID 120614059
2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 120615275) is (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is ABEYQAPVGFIHRM-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-2-3-10-14(17(21)22)18-16(20)15-11-7-12-19(15)25(23,24)13-8-5-4-6-9-13/h4-6,8-9,14-15H,2-3,7,10-12H2,1H3,(H,18,20)(H,21,22)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 368.46 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120615275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).