(2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid

C22H35N2O5P — CID 13373233

IUPAC(2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCCC(CP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H35N2O5P/c23-14-6-4-12-19(21(25)24-15-8-13-20(24)22(26)27)17-30(28,29)16-7-5-11-18-9-2-1-3-10-18/h1-3,9-10,19-20H,4-8,11-17,23H2,(H,26,27)(H,28,29)/t19?,20-/m0/s1
InChIKeyYMWSZSQXNKPFPB-ANYOKISRSA-N
MW438.51 g/mol
LogP3.10
Rot. Bonds13

About (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 13373233) has the molecular formula C22H35N2O5P and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID13373233
Molecular FormulaC22H35N2O5P
Molecular Weight438.51 g/mol
Exact Mass438.23
IUPAC Name(2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCCC(CP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H35N2O5P/c23-14-6-4-12-19(21(25)24-15-8-13-20(24)22(26)27)17-30(28,29)16-7-5-11-18-9-2-1-3-10-18/h1-3,9-10,19-20H,4-8,11-17,23H2,(H,26,27)(H,28,29)/t19?,20-/m0/s1
InChIKeyYMWSZSQXNKPFPB-ANYOKISRSA-N
XLogP3.10
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid (CID 13373233) is (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(CP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YMWSZSQXNKPFPB-ANYOKISRSA-N. The full InChI is InChI=1S/C22H35N2O5P/c23-14-6-4-12-19(21(25)24-15-8-13-20(24)22(26)27)17-30(28,29)16-7-5-11-18-9-2-1-3-10-18/h1-3,9-10,19-20H,4-8,11-17,23H2,(H,26,27)(H,28,29)/t19?,20-/m0/s1.
What are the key properties of (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 3.10, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13373233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).