(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C15H25FN2O7S — CID 168713093

IUPAC(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN1CC(S(=O)(=O)F)CC1=O)C(=O)O
InChIInChI=1S/C15H25FN2O7S/c1-15(2,3)25-14(22)17-11(13(20)21)6-4-5-7-18-9-10(8-12(18)19)26(16,23)24/h10-11H,4-9H2,1-3H3,(H,17,22)(H,20,21)/t10?,11-/m0/s1
InChIKeyWHQONNOGYVJLPB-DTIOYNMSSA-N
MW396.44 g/mol
LogP1.03
Rot. Bonds8

About (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 168713093) has the molecular formula C15H25FN2O7S and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID168713093
Molecular FormulaC15H25FN2O7S
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN1CC(S(=O)(=O)F)CC1=O)C(=O)O
InChIInChI=1S/C15H25FN2O7S/c1-15(2,3)25-14(22)17-11(13(20)21)6-4-5-7-18-9-10(8-12(18)19)26(16,23)24/h10-11H,4-9H2,1-3H3,(H,17,22)(H,20,21)/t10?,11-/m0/s1
InChIKeyWHQONNOGYVJLPB-DTIOYNMSSA-N
XLogP1.03
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168674691
(2S)-4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 168665852
(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168701474
(2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 15871181
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168661576
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-[2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)ethyl]-N-propylcarbamate
CID 168713683
(2R)-6-(methanesulfonamido)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146257383
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 168713093) is (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN1CC(S(=O)(=O)F)CC1=O)C(=O)O.
What is the InChIKey of (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is WHQONNOGYVJLPB-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H25FN2O7S/c1-15(2,3)25-14(22)17-11(13(20)21)6-4-5-7-18-9-10(8-12(18)19)26(16,23)24/h10-11H,4-9H2,1-3H3,(H,17,22)(H,20,21)/t10?,11-/m0/s1.
What are the key properties of (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 396.44 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 168713093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).