(2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C17H23N3O4 — CID 7019976

IUPAC(2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C17H23N3O4/c1-11(18)15(21)19-13(10-12-6-3-2-4-7-12)16(22)20-9-5-8-14(20)17(23)24/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14+/m0/s1
InChIKeyOSRZOHXQCUFIQG-FPMFFAJLSA-N
MW333.39 g/mol
LogP-1.91
Rot. Bonds6

About (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

(2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 7019976) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID7019976
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C17H23N3O4/c1-11(18)15(21)19-13(10-12-6-3-2-4-7-12)16(22)20-9-5-8-14(20)17(23)24/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14+/m0/s1
InChIKeyOSRZOHXQCUFIQG-FPMFFAJLSA-N
XLogP-1.91
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 7019976) is (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-].
What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is OSRZOHXQCUFIQG-FPMFFAJLSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(18)15(21)19-13(10-12-6-3-2-4-7-12)16(22)20-9-5-8-14(20)17(23)24/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
(2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of -1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 7019976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).