(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid

C29H28NO6P — CID 54260471

IUPAC(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid
SMILESCOc1cc(C[C@H](NCP(=O)(Oc2ccccc2)Oc2ccccc2)C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C29H28NO6P/c1-34-28-20-22(17-18-26(28)23-11-5-2-6-12-23)19-27(29(31)32)30-21-37(33,35-24-13-7-3-8-14-24)36-25-15-9-4-10-16-25/h2-18,20,27,30H,19,21H2,1H3,(H,31,32)/t27-/m0/s1
InChIKeyRDDJVMDSXSFONB-MHZLTWQESA-N
MW517.52 g/mol
LogP6.26
Rot. Bonds12

About (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid

(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid (PubChem CID 54260471) has the molecular formula C29H28NO6P and a molecular weight of 517.52 g/mol. Its IUPAC name is (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid
PubChem CID54260471
Molecular FormulaC29H28NO6P
Molecular Weight517.52 g/mol
Exact Mass517.17
IUPAC Name(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid
SMILESCOc1cc(C[C@H](NCP(=O)(Oc2ccccc2)Oc2ccccc2)C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C29H28NO6P/c1-34-28-20-22(17-18-26(28)23-11-5-2-6-12-23)19-27(29(31)32)30-21-37(33,35-24-13-7-3-8-14-24)36-25-15-9-4-10-16-25/h2-18,20,27,30H,19,21H2,1H3,(H,31,32)/t27-/m0/s1
InChIKeyRDDJVMDSXSFONB-MHZLTWQESA-N
XLogP6.26
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3-methoxy-4-phenylphenyl)-2-[methyl(phosphono)amino]propanoic acid
CID 70082512
(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid
CID 54102415
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
CID 120510723
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796488
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid
CID 59336735
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid (CID 54260471) is (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid is COc1cc(C[C@H](NCP(=O)(Oc2ccccc2)Oc2ccccc2)C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid?
The InChIKey is RDDJVMDSXSFONB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28NO6P/c1-34-28-20-22(17-18-26(28)23-11-5-2-6-12-23)19-27(29(31)32)30-21-37(33,35-24-13-7-3-8-14-24)36-25-15-9-4-10-16-25/h2-18,20,27,30H,19,21H2,1H3,(H,31,32)/t27-/m0/s1.
What are the key properties of (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid?
(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid has a molecular weight of 517.52 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid is sourced from PubChem (CID 54260471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).