(2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C16H23N2O5P — CID 14212864

IUPAC(2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NP(=O)(O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H23N2O5P/c1-12(15(19)18-10-5-8-14(18)16(20)21)17-24(22,23)11-9-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,20,21)(H2,17,22,23)/t12-,14-/m0/s1
InChIKeyVUEMZVPEAVUVHY-JSGCOSHPSA-N
MW354.34 g/mol
LogP1.47
Rot. Bonds7

About (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14212864) has the molecular formula C16H23N2O5P and a molecular weight of 354.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14212864
Molecular FormulaC16H23N2O5P
Molecular Weight354.34 g/mol
Exact Mass354.13
IUPAC Name(2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NP(=O)(O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H23N2O5P/c1-12(15(19)18-10-5-8-14(18)16(20)21)17-24(22,23)11-9-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,20,21)(H2,17,22,23)/t12-,14-/m0/s1
InChIKeyVUEMZVPEAVUVHY-JSGCOSHPSA-N
XLogP1.47
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 14212864) is (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NP(=O)(O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VUEMZVPEAVUVHY-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23N2O5P/c1-12(15(19)18-10-5-8-14(18)16(20)21)17-24(22,23)11-9-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,20,21)(H2,17,22,23)/t12-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.34 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14212864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).