2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate

C25H24N2O6 — CID 146513968

IUPAC2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate
SMILESO=C(NCCOC(=O)C(Cc1ccccc1)NC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H24N2O6/c28-23(31-17-16-26-24(29)32-20-12-6-2-7-13-20)22(18-19-10-4-1-5-11-19)27-25(30)33-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,26,29)(H,27,30)
InChIKeyCGNJLKKCPDDRIO-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.72
Rot. Bonds9

About 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate

2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate (PubChem CID 146513968) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate
PubChem CID146513968
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate
SMILESO=C(NCCOC(=O)C(Cc1ccccc1)NC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H24N2O6/c28-23(31-17-16-26-24(29)32-20-12-6-2-7-13-20)22(18-19-10-4-1-5-11-19)27-25(30)33-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,26,29)(H,27,30)
InChIKeyCGNJLKKCPDDRIO-UHFFFAOYSA-N
XLogP3.72
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate
CID 159846227
butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate
CID 91271116
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561
phenyl N-(2-phenylethyl)carbamate
CID 12632743
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
phenyl N-[(2S)-1-oxo-3-phenyl-1-(4-phenylanilino)propan-2-yl]carbamate
CID 126004333
phenyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 126010648
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate
CID 161475773
phenyl N-[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 23940970
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10098345

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate (CID 146513968) is 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate is O=C(NCCOC(=O)C(Cc1ccccc1)NC(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is CGNJLKKCPDDRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c28-23(31-17-16-26-24(29)32-20-12-6-2-7-13-20)22(18-19-10-4-1-5-11-19)27-25(30)33-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,26,29)(H,27,30).
What are the key properties of 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate?
2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 448.48 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 146513968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).