(2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid

C13H23N3O6S — CID 175169410

IUPAC(2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC1(N)NS(=O)(=O)[C@@H]1NCC[C@H]1C(=O)O
InChIInChI=1S/C13H23N3O6S/c1-12(2,3)22-11(19)8-6-13(8,14)16-23(20,21)9-7(10(17)18)4-5-15-9/h7-9,15-16H,4-6,14H2,1-3H3,(H,17,18)/t7-,8?,9+,13?/m1/s1
InChIKeyWZSQUDORSJOBJC-BAHFYKPOSA-N
MW349.41 g/mol
LogP-1.06
Rot. Bonds5

About (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid

(2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 175169410) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid
PubChem CID175169410
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name(2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC1(N)NS(=O)(=O)[C@@H]1NCC[C@H]1C(=O)O
InChIInChI=1S/C13H23N3O6S/c1-12(2,3)22-11(19)8-6-13(8,14)16-23(20,21)9-7(10(17)18)4-5-15-9/h7-9,15-16H,4-6,14H2,1-3H3,(H,17,18)/t7-,8?,9+,13?/m1/s1
InChIKeyWZSQUDORSJOBJC-BAHFYKPOSA-N
XLogP-1.06
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid (CID 175169410) is (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)C1CC1(N)NS(=O)(=O)[C@@H]1NCC[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WZSQUDORSJOBJC-BAHFYKPOSA-N. The full InChI is InChI=1S/C13H23N3O6S/c1-12(2,3)22-11(19)8-6-13(8,14)16-23(20,21)9-7(10(17)18)4-5-15-9/h7-9,15-16H,4-6,14H2,1-3H3,(H,17,18)/t7-,8?,9+,13?/m1/s1.
What are the key properties of (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid?
(2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of -1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175169410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).