ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate

C27H29ClN3O6P — CID 16724579

IUPACethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(c1ccc(Cl)cc1)C(NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H29ClN3O6P/c1-2-36-25(33)18-30-38(35,23-15-13-22(28)14-16-23)26(21-11-7-4-8-12-21)31-24(32)17-29-27(34)37-19-20-9-5-3-6-10-20/h3-16,26H,2,17-19H2,1H3,(H,29,34)(H,30,35)(H,31,32)
InChIKeyRDGDKHNDQJSGJM-UHFFFAOYSA-N
MW557.97 g/mol
LogP4.14
Rot. Bonds12

About ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate

ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate (PubChem CID 16724579) has the molecular formula C27H29ClN3O6P and a molecular weight of 557.97 g/mol. Its IUPAC name is ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate
PubChem CID16724579
Molecular FormulaC27H29ClN3O6P
Molecular Weight557.97 g/mol
Exact Mass557.15
IUPAC Nameethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(c1ccc(Cl)cc1)C(NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H29ClN3O6P/c1-2-36-25(33)18-30-38(35,23-15-13-22(28)14-16-23)26(21-11-7-4-8-12-21)31-24(32)17-29-27(34)37-19-20-9-5-3-6-10-20/h3-16,26H,2,17-19H2,1H3,(H,29,34)(H,30,35)(H,31,32)
InChIKeyRDGDKHNDQJSGJM-UHFFFAOYSA-N
XLogP4.14
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.97
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid
CID 141167008
ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate
CID 135065879
ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate
CID 135064632
[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
CID 14959162
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
ethyl 3-[[phenyl-[(R)-phenyl-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfonylamino]methyl]phosphoryl]amino]propanoate
CID 101493422
benzyl N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]carbamate
CID 60596320
ethyl 2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 25184628
benzyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 15458754
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate?
The IUPAC name of ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate (CID 16724579) is ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate is CCOC(=O)CNP(=O)(c1ccc(Cl)cc1)C(NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate?
The InChIKey is RDGDKHNDQJSGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN3O6P/c1-2-36-25(33)18-30-38(35,23-15-13-22(28)14-16-23)26(21-11-7-4-8-12-21)31-24(32)17-29-27(34)37-19-20-9-5-3-6-10-20/h3-16,26H,2,17-19H2,1H3,(H,29,34)(H,30,35)(H,31,32).
What are the key properties of ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate?
ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate has a molecular weight of 557.97 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate is sourced from PubChem (CID 16724579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).