(3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid

C28H34NO6PS — CID 101209659

IUPAC(3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid
SMILESCC(C)(C)S(=O)N[C@@H](CC(=O)O)c1ccc(CP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C28H34NO6PS/c1-28(2,3)37(33)29-26(18-27(30)31)25-16-14-24(15-17-25)21-36(32,34-19-22-10-6-4-7-11-22)35-20-23-12-8-5-9-13-23/h4-17,26,29H,18-21H2,1-3H3,(H,30,31)/t26-,37?/m0/s1
InChIKeyMBAREKUQYKGIMG-XVNGORCSSA-N
MW543.62 g/mol
LogP6.38
Rot. Bonds13

About (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid

(3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid (PubChem CID 101209659) has the molecular formula C28H34NO6PS and a molecular weight of 543.62 g/mol. Its IUPAC name is (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid
PubChem CID101209659
Molecular FormulaC28H34NO6PS
Molecular Weight543.62 g/mol
Exact Mass543.18
IUPAC Name(3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid
SMILESCC(C)(C)S(=O)N[C@@H](CC(=O)O)c1ccc(CP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C28H34NO6PS/c1-28(2,3)37(33)29-26(18-27(30)31)25-16-14-24(15-17-25)21-36(32,34-19-22-10-6-4-7-11-22)35-20-23-12-8-5-9-13-23/h4-17,26,29H,18-21H2,1-3H3,(H,30,31)/t26-,37?/m0/s1
InChIKeyMBAREKUQYKGIMG-XVNGORCSSA-N
XLogP6.38
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid?
The IUPAC name of (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid (CID 101209659) is (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid?
The canonical SMILES for (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid is CC(C)(C)S(=O)N[C@@H](CC(=O)O)c1ccc(CP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid?
The InChIKey is MBAREKUQYKGIMG-XVNGORCSSA-N. The full InChI is InChI=1S/C28H34NO6PS/c1-28(2,3)37(33)29-26(18-27(30)31)25-16-14-24(15-17-25)21-36(32,34-19-22-10-6-4-7-11-22)35-20-23-12-8-5-9-13-23/h4-17,26,29H,18-21H2,1-3H3,(H,30,31)/t26-,37?/m0/s1.
What are the key properties of (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid?
(3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid has a molecular weight of 543.62 g/mol, XLogP of 6.38, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid is sourced from PubChem (CID 101209659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).