2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid

C15H25N3O10S — CID 88686568

IUPAC2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)OC(=O)[C@@H]1CCCN1CC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C15H23N3O6.H2O4S/c1-9(17-13(21)10-4-2-6-16-10)14(22)24-15(23)11-5-3-7-18(11)8-12(19)20;1-5(2,3)4/h9-11,16H,2-8H2,1H3,(H,17,21)(H,19,20);(H2,1,2,3,4)/t9-,10-,11-;/m0./s1
InChIKeyYCNPNPMEOZXFBV-AELSBENASA-N
MW439.44 g/mol
LogP-1.79
Rot. Bonds6

About 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid

2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid (PubChem CID 88686568) has the molecular formula C15H25N3O10S and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid.

Molecular Properties

Compound Name2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid
PubChem CID88686568
Molecular FormulaC15H25N3O10S
Molecular Weight439.44 g/mol
Exact Mass439.13
IUPAC Name2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)OC(=O)[C@@H]1CCCN1CC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C15H23N3O6.H2O4S/c1-9(17-13(21)10-4-2-6-16-10)14(22)24-15(23)11-5-3-7-18(11)8-12(19)20;1-5(2,3)4/h9-11,16H,2-8H2,1H3,(H,17,21)(H,19,20);(H2,1,2,3,4)/t9-,10-,11-;/m0./s1
InChIKeyYCNPNPMEOZXFBV-AELSBENASA-N
XLogP-1.79
TPSA199.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

(2R)-1-(carboxymethyl)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;sulfuric acid
CID 70535959
methyl 2-(pyrrolidine-2-carbonylamino)propanoate;hydrochloride
CID 119291009
1-[2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 14600585
(2R)-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 145457377
(2S)-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
CID 61155752
2-[2-(pyrrolidine-2-carbonylamino)propanoylamino]acetic acid
CID 18223425
ethyl 2-(azepane-2-carbonylamino)propanoate
CID 64564630
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-2-carboxamide
CID 113235709
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010129
(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethyl)pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 13343615
methyl (2S)-2-[[(2S)-1-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 18597526
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 134826636

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid?
The IUPAC name of 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid (CID 88686568) is 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid.
What is the SMILES notation for 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid?
The canonical SMILES for 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid is C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)OC(=O)[C@@H]1CCCN1CC(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid?
The InChIKey is YCNPNPMEOZXFBV-AELSBENASA-N. The full InChI is InChI=1S/C15H23N3O6.H2O4S/c1-9(17-13(21)10-4-2-6-16-10)14(22)24-15(23)11-5-3-7-18(11)8-12(19)20;1-5(2,3)4/h9-11,16H,2-8H2,1H3,(H,17,21)(H,19,20);(H2,1,2,3,4)/t9-,10-,11-;/m0./s1.
What are the key properties of 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid?
2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid has a molecular weight of 439.44 g/mol, XLogP of -1.79, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]oxycarbonylpyrrolidin-1-yl]acetic acid;sulfuric acid is sourced from PubChem (CID 88686568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).