(2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid

C20H20NO5P — CID 66820502

IUPAC(2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid
SMILESN[C@H](C(=O)O)C(c1ccccc1CP(=O)(O)O)c1cccc2ccccc12
InChIInChI=1S/C20H20NO5P/c21-19(20(22)23)18(16-10-4-2-7-14(16)12-27(24,25)26)17-11-5-8-13-6-1-3-9-15(13)17/h1-11,18-19H,12,21H2,(H,22,23)(H2,24,25,26)/t18?,19-/m0/s1
InChIKeyYDTQZXFKPOZIBO-GGYWPGCISA-N
MW385.36 g/mol
LogP3.06
Rot. Bonds6

About (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid

(2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid (PubChem CID 66820502) has the molecular formula C20H20NO5P and a molecular weight of 385.36 g/mol. Its IUPAC name is (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid
PubChem CID66820502
Molecular FormulaC20H20NO5P
Molecular Weight385.36 g/mol
Exact Mass385.11
IUPAC Name(2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid
SMILESN[C@H](C(=O)O)C(c1ccccc1CP(=O)(O)O)c1cccc2ccccc12
InChIInChI=1S/C20H20NO5P/c21-19(20(22)23)18(16-10-4-2-7-14(16)12-27(24,25)26)17-11-5-8-13-6-1-3-9-15(13)17/h1-11,18-19H,12,21H2,(H,22,23)(H2,24,25,26)/t18?,19-/m0/s1
InChIKeyYDTQZXFKPOZIBO-GGYWPGCISA-N
XLogP3.06
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 102099727
2,3-dihydroxybutanedioic acid;(1R)-1-naphthalen-1-ylethanamine
CID 158376535
2-cyano-3,3-dinaphthalen-1-ylpropanoic acid
CID 23634628
2-[2-(phosphonomethyl)phenyl]acetic acid
CID 19803397
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphonic acid
CID 11233947
[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid
CID 88666663
2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid
CID 57074206
(2-amino-2-naphthalen-1-ylethyl)carbamic acid
CID 150721997
(1-ethoxynaphthalen-2-yl)methylphosphonic acid
CID 152656147
4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride
CID 70088088
2-amino-2-naphthalen-1-yl-N-propan-2-ylacetamide
CID 23548500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid (CID 66820502) is (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid is N[C@H](C(=O)O)C(c1ccccc1CP(=O)(O)O)c1cccc2ccccc12.
What is the InChIKey of (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid?
The InChIKey is YDTQZXFKPOZIBO-GGYWPGCISA-N. The full InChI is InChI=1S/C20H20NO5P/c21-19(20(22)23)18(16-10-4-2-7-14(16)12-27(24,25)26)17-11-5-8-13-6-1-3-9-15(13)17/h1-11,18-19H,12,21H2,(H,22,23)(H2,24,25,26)/t18?,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid?
(2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid has a molecular weight of 385.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid is sourced from PubChem (CID 66820502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).