(2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H18N2O4 — CID 25227056

IUPAC(2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O4/c15-11(6-9-4-2-1-3-5-9)13(18)16-8-10(17)7-12(16)14(19)20/h1-5,10-12,17H,6-8,15H2,(H,19,20)/t10-,11+,12+/m1/s1
InChIKeyWJSNJMXOBDSZDL-WOPDTQHZSA-N
MW278.31 g/mol
LogP-0.40
Rot. Bonds4

About (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 25227056) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID25227056
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O4/c15-11(6-9-4-2-1-3-5-9)13(18)16-8-10(17)7-12(16)14(19)20/h1-5,10-12,17H,6-8,15H2,(H,19,20)/t10-,11+,12+/m1/s1
InChIKeyWJSNJMXOBDSZDL-WOPDTQHZSA-N
XLogP-0.40
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 25227056) is (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is WJSNJMXOBDSZDL-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-11(6-9-4-2-1-3-5-9)13(18)16-8-10(17)7-12(16)14(19)20/h1-5,10-12,17H,6-8,15H2,(H,19,20)/t10-,11+,12+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 25227056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).