3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid

C17H20NO4P — CID 7079116

IUPAC3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)[C@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20NO4P/c19-16(20)11-12-23(21,22)17(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyPCJXXQULYWFRDT-KRWDZBQOSA-N
MW333.32 g/mol
LogP3.22
Rot. Bonds8

About 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid

3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid (PubChem CID 7079116) has the molecular formula C17H20NO4P and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
PubChem CID7079116
Molecular FormulaC17H20NO4P
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)[C@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20NO4P/c19-16(20)11-12-23(21,22)17(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyPCJXXQULYWFRDT-KRWDZBQOSA-N
XLogP3.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 3460999
[(R)-(benzylamino)-phenylmethyl]-(hydroxymethyl)phosphinic acid
CID 950630
[(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid
CID 4898785
[(1S)-1-(benzylamino)-2-methylpropyl]-(2-phenylethyl)phosphinic acid
CID 949709
[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid
CID 130623996
N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-phenylmethanamine
CID 135004441
acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
CID 71349459
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
CID 139054525
N-benzyl-1-dimethoxyphosphoryl-1-(4-fluorophenyl)methanamine
CID 563390

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid (CID 7079116) is 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid is O=C(O)CCP(=O)(O)[C@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid?
The InChIKey is PCJXXQULYWFRDT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20NO4P/c19-16(20)11-12-23(21,22)17(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2,(H,19,20)(H,21,22)/t17-/m0/s1.
What are the key properties of 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid?
3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid has a molecular weight of 333.32 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 7079116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).