(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid

C20H27N2O4P — CID 78333422

IUPAC(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid
SMILESNCc1ccc(C[C@H](CP(=O)(O)[C@@H](N)CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1
InChIKeyXZFPYKBNMOQQLL-RTBURBONSA-N
MW390.42 g/mol
LogP2.58
Rot. Bonds10

About (2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid

(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid (PubChem CID 78333422) has the molecular formula C20H27N2O4P and a molecular weight of 390.42 g/mol. Its IUPAC name is (2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid
PubChem CID78333422
Molecular FormulaC20H27N2O4P
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Name(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid
SMILESNCc1ccc(C[C@H](CP(=O)(O)[C@@H](N)CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1
InChIKeyXZFPYKBNMOQQLL-RTBURBONSA-N
XLogP2.58
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid (CID 78333422) is (2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid is NCc1ccc(C[C@H](CP(=O)(O)[C@@H](N)CCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid?
The InChIKey is XZFPYKBNMOQQLL-RTBURBONSA-N. The full InChI is InChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1.
What are the key properties of (2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid?
(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid has a molecular weight of 390.42 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 78333422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).