[(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate

C11H19N3O5 — CID 122511081

IUPAC[(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCCN1)[C@H](N)C(=O)OC(=O)CN
InChIInChI=1S/C11H19N3O5/c1-6(9(13)11(17)19-8(15)5-12)18-10(16)7-3-2-4-14-7/h6-7,9,14H,2-5,12-13H2,1H3/t6-,7+,9+/m1/s1
InChIKeyZMCVVHRLHQFWCM-FJXKBIBVSA-N
MW273.29 g/mol
LogP-1.97
Rot. Bonds5

About [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate

[(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 122511081) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate
PubChem CID122511081
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name[(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCCN1)[C@H](N)C(=O)OC(=O)CN
InChIInChI=1S/C11H19N3O5/c1-6(9(13)11(17)19-8(15)5-12)18-10(16)7-3-2-4-14-7/h6-7,9,14H,2-5,12-13H2,1H3/t6-,7+,9+/m1/s1
InChIKeyZMCVVHRLHQFWCM-FJXKBIBVSA-N
XLogP-1.97
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate with MolForge

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Related Compounds

2-aminoacetic acid;2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174464534
propan-2-yl (2R)-piperidine-2-carboxylate
CID 10197895
(2-amino-1-cyclohexylpropyl) pyrrolidine-2-carboxylate
CID 70180771
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
1-ethoxypropan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 103489156
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 23551169
(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 22825802
2-amino-3-methylbutanoic acid;pyrrolidine-2-carboxylic acid
CID 22457430
[(2S)-2-amino-3-methylbutanoyl] (2S)-1-[(2S)-pyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylate
CID 87070196
pentan-2-yl piperidine-2-carboxylate
CID 102982469
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate (CID 122511081) is [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate is C[C@@H](OC(=O)[C@@H]1CCCN1)[C@H](N)C(=O)OC(=O)CN.
What is the InChIKey of [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is ZMCVVHRLHQFWCM-FJXKBIBVSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-6(9(13)11(17)19-8(15)5-12)18-10(16)7-3-2-4-14-7/h6-7,9,14H,2-5,12-13H2,1H3/t6-,7+,9+/m1/s1.
What are the key properties of [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate?
[(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 273.29 g/mol, XLogP of -1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 122511081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).