2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid

C26H28N3O6P — CID 141167008

IUPAC2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid
SMILESCc1ccc(C(NC(=O)CNC(=O)OCc2ccccc2)P(=O)(NCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C26H28N3O6P/c1-19-12-14-21(15-13-19)25(36(34,28-17-24(31)32)22-10-6-3-7-11-22)29-23(30)16-27-26(33)35-18-20-8-4-2-5-9-20/h2-15,25H,16-18H2,1H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)
InChIKeyTUDVPEPHIBUUGC-UHFFFAOYSA-N
MW509.50 g/mol
LogP3.31
Rot. Bonds11

About 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid

2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid (PubChem CID 141167008) has the molecular formula C26H28N3O6P and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid
PubChem CID141167008
Molecular FormulaC26H28N3O6P
Molecular Weight509.50 g/mol
Exact Mass509.17
IUPAC Name2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid
SMILESCc1ccc(C(NC(=O)CNC(=O)OCc2ccccc2)P(=O)(NCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C26H28N3O6P/c1-19-12-14-21(15-13-19)25(36(34,28-17-24(31)32)22-10-6-3-7-11-22)29-23(30)16-27-26(33)35-18-20-8-4-2-5-9-20/h2-15,25H,16-18H2,1H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)
InChIKeyTUDVPEPHIBUUGC-UHFFFAOYSA-N
XLogP3.31
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate
CID 16724579
ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate
CID 135064632
ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate
CID 135065879
benzyl N-[2-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 60596157
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]carbamate
CID 60618425
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
benzyl N-[phenyl-[phenyl(phenylmethoxy)phosphoryl]methyl]carbamate
CID 15183613

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid?
The IUPAC name of 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid (CID 141167008) is 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid.
What is the SMILES notation for 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid?
The canonical SMILES for 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid is Cc1ccc(C(NC(=O)CNC(=O)OCc2ccccc2)P(=O)(NCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid?
The InChIKey is TUDVPEPHIBUUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N3O6P/c1-19-12-14-21(15-13-19)25(36(34,28-17-24(31)32)22-10-6-3-7-11-22)29-23(30)16-27-26(33)35-18-20-8-4-2-5-9-20/h2-15,25H,16-18H2,1H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32).
What are the key properties of 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid?
2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid has a molecular weight of 509.50 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid is sourced from PubChem (CID 141167008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).