3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

C37H43N2O6P — CID 10371964

IUPAC3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCC(C)c1ccc(OP(=O)(CN[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C37H43N2O6P/c1-26(2)29-14-18-33(19-15-29)44-46(43,45-34-20-16-30(17-21-34)27(3)4)25-39-35(37(42)38-23-22-36(40)41)24-28-10-12-32(13-11-28)31-8-6-5-7-9-31/h5-21,26-27,35,39H,22-25H2,1-4H3,(H,38,42)(H,40,41)/t35-/m0/s1
InChIKeyCKPKKOBFRNMDIP-DHUJRADRSA-N
MW642.73 g/mol
LogP8.00
Rot. Bonds16

About 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (PubChem CID 10371964) has the molecular formula C37H43N2O6P and a molecular weight of 642.73 g/mol. Its IUPAC name is 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
PubChem CID10371964
Molecular FormulaC37H43N2O6P
Molecular Weight642.73 g/mol
Exact Mass642.29
IUPAC Name3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCC(C)c1ccc(OP(=O)(CN[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C37H43N2O6P/c1-26(2)29-14-18-33(19-15-29)44-46(43,45-34-20-16-30(17-21-34)27(3)4)25-39-35(37(42)38-23-22-36(40)41)24-28-10-12-32(13-11-28)31-8-6-5-7-9-31/h5-21,26-27,35,39H,22-25H2,1-4H3,(H,38,42)(H,40,41)/t35-/m0/s1
InChIKeyCKPKKOBFRNMDIP-DHUJRADRSA-N
XLogP8.00
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10100895
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 23692081
benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 18648109
3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70051825
3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70053893
3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
CID 173256295
3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485610
3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
CID 70053612
ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 19094329
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (CID 10371964) is 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is CC(C)c1ccc(OP(=O)(CN[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)O)Oc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is CKPKKOBFRNMDIP-DHUJRADRSA-N. The full InChI is InChI=1S/C37H43N2O6P/c1-26(2)29-14-18-33(19-15-29)44-46(43,45-34-20-16-30(17-21-34)27(3)4)25-39-35(37(42)38-23-22-36(40)41)24-28-10-12-32(13-11-28)31-8-6-5-7-9-31/h5-21,26-27,35,39H,22-25H2,1-4H3,(H,38,42)(H,40,41)/t35-/m0/s1.
What are the key properties of 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 642.73 g/mol, XLogP of 8.00, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 10371964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).