[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate

C11H16N4O3 — CID 88805910

IUPAC[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OC(=O)[C@H]1CCCN1
InChIInChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-15-7)10(16)18-11(17)9-2-1-3-14-9/h5-6,8-9,14H,1-4,12H2,(H,13,15)/t8-,9+/m0/s1
InChIKeyUKIMTAOEPHEMJD-DTWKUNHWSA-N
MW252.27 g/mol
LogP-0.90
Rot. Bonds4

About [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate

[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate (PubChem CID 88805910) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate
PubChem CID88805910
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OC(=O)[C@H]1CCCN1
InChIInChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-15-7)10(16)18-11(17)9-2-1-3-14-9/h5-6,8-9,14H,1-4,12H2,(H,13,15)/t8-,9+/m0/s1
InChIKeyUKIMTAOEPHEMJD-DTWKUNHWSA-N
XLogP-0.90
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 91975220
2-aminoacetic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyrrolidine-2-carboxylic acid
CID 66800763
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175590297
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate
CID 88654135
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
cyclopropylmethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61150588
cyclopropylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61151381
[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57177492
2-cyclopropylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 106202649
oxolan-2-ylmethyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894879
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate (CID 88805910) is [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate is N[C@@H](Cc1cnc[nH]1)C(=O)OC(=O)[C@H]1CCCN1.
What is the InChIKey of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate?
The InChIKey is UKIMTAOEPHEMJD-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-15-7)10(16)18-11(17)9-2-1-3-14-9/h5-6,8-9,14H,1-4,12H2,(H,13,15)/t8-,9+/m0/s1.
What are the key properties of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate?
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88805910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).