(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C17H22N2O5 — CID 70318554

IUPAC(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H](CCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O5/c20-15(19-10-4-7-14(19)17(23)24)11-18-13(16(21)22)9-8-12-5-2-1-3-6-12/h1-3,5-6,13-14,18H,4,7-11H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKeySPHRAISRZKPIFQ-KBPBESRZSA-N
MW334.37 g/mol
LogP0.74
Rot. Bonds8

About (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 70318554) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID70318554
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H](CCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O5/c20-15(19-10-4-7-14(19)17(23)24)11-18-13(16(21)22)9-8-12-5-2-1-3-6-12/h1-3,5-6,13-14,18H,4,7-11H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKeySPHRAISRZKPIFQ-KBPBESRZSA-N
XLogP0.74
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 70318554) is (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H](CCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SPHRAISRZKPIFQ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-15(19-10-4-7-14(19)17(23)24)11-18-13(16(21)22)9-8-12-5-2-1-3-6-12/h1-3,5-6,13-14,18H,4,7-11H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70318554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).