(2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid

C15H25N3O10S — CID 70535959

IUPAC(2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)[C@@]1(C(=O)O)CCCN1CC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C15H23N3O6.H2O4S/c1-9(17-13(22)10-4-2-6-16-10)12(21)15(14(23)24)5-3-7-18(15)8-11(19)20;1-5(2,3)4/h9-10,16H,2-8H2,1H3,(H,17,22)(H,19,20)(H,23,24);(H2,1,2,3,4)/t9-,10-,15+;/m0./s1
InChIKeyOQGYPZWPSOJHPG-GQDNYMOCSA-N
MW439.44 g/mol
LogP-1.84
Rot. Bonds7

About (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid

(2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid (PubChem CID 70535959) has the molecular formula C15H25N3O10S and a molecular weight of 439.44 g/mol. Its IUPAC name is (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid.

Molecular Properties

Compound Name(2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid
PubChem CID70535959
Molecular FormulaC15H25N3O10S
Molecular Weight439.44 g/mol
Exact Mass439.13
IUPAC Name(2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)[C@@]1(C(=O)O)CCCN1CC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C15H23N3O6.H2O4S/c1-9(17-13(22)10-4-2-6-16-10)12(21)15(14(23)24)5-3-7-18(15)8-11(19)20;1-5(2,3)4/h9-10,16H,2-8H2,1H3,(H,17,22)(H,19,20)(H,23,24);(H2,1,2,3,4)/t9-,10-,15+;/m0./s1
InChIKeyOQGYPZWPSOJHPG-GQDNYMOCSA-N
XLogP-1.84
TPSA210.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid
CID 88686568
2-[2-(pyrrolidine-2-carbonylamino)propanoylamino]acetic acid
CID 18223425
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-2-carboxamide
CID 113235709
(2S)-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
CID 61155752
(3S)-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 143102734
(2R)-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride
CID 139022811
(2S)-N-[1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 61467430
(2R)-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 145457377
1-[2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 14600585
N-[(1R)-1-hydroxyethyl]pyrrolidine-2-carboxamide
CID 175256598
methyl 2-(pyrrolidine-2-carbonylamino)propanoate;hydrochloride
CID 119291009
5-(1-carboxyethylamino)-5-oxo-4-(pyrrolidine-2-carbonylamino)pentanoic acid
CID 18223514

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid?
The IUPAC name of (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid (CID 70535959) is (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid.
What is the SMILES notation for (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid?
The canonical SMILES for (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid is C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)[C@@]1(C(=O)O)CCCN1CC(=O)O.O=S(=O)(O)O.
What is the InChIKey of (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid?
The InChIKey is OQGYPZWPSOJHPG-GQDNYMOCSA-N. The full InChI is InChI=1S/C15H23N3O6.H2O4S/c1-9(17-13(22)10-4-2-6-16-10)12(21)15(14(23)24)5-3-7-18(15)8-11(19)20;1-5(2,3)4/h9-10,16H,2-8H2,1H3,(H,17,22)(H,19,20)(H,23,24);(H2,1,2,3,4)/t9-,10-,15+;/m0./s1.
What are the key properties of (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid?
(2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid has a molecular weight of 439.44 g/mol, XLogP of -1.84, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid is sourced from PubChem (CID 70535959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).