ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane

C26H36N2O5 — CID 143293600

IUPACethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
SMILESCCC.CCOC(=O)C(Cc1ccccc1)NC(=O)C(CC)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5.C3H8/c1-3-19(25-23(28)30-16-18-13-9-6-10-14-18)21(26)24-20(22(27)29-4-2)15-17-11-7-5-8-12-17;1-3-2/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,24,26)(H,25,28);3H2,1-2H3
InChIKeyMARHEGHNRHQBOI-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.40
Rot. Bonds10

About ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane

ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane (PubChem CID 143293600) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane.

Molecular Properties

Compound Nameethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
PubChem CID143293600
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Nameethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
SMILESCCC.CCOC(=O)C(Cc1ccccc1)NC(=O)C(CC)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5.C3H8/c1-3-19(25-23(28)30-16-18-13-9-6-10-14-18)21(26)24-20(22(27)29-4-2)15-17-11-7-5-8-12-17;1-3-2/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,24,26)(H,25,28);3H2,1-2H3
InChIKeyMARHEGHNRHQBOI-UHFFFAOYSA-N
XLogP4.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane?
The IUPAC name of ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane (CID 143293600) is ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane.
What is the SMILES notation for ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane?
The canonical SMILES for ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane is CCC.CCOC(=O)C(Cc1ccccc1)NC(=O)C(CC)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane?
The InChIKey is MARHEGHNRHQBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5.C3H8/c1-3-19(25-23(28)30-16-18-13-9-6-10-14-18)21(26)24-20(22(27)29-4-2)15-17-11-7-5-8-12-17;1-3-2/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,24,26)(H,25,28);3H2,1-2H3.
What are the key properties of ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane?
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane has a molecular weight of 456.58 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane is sourced from PubChem (CID 143293600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).