ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate

C24H30N2O6 — CID 142664278

IUPACethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(O)CN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H30N2O6/c1-3-31-22(28)20(15-18-11-7-5-8-12-18)25-24(30)26(16-19-13-9-6-10-14-19)17-21(27)23(29)32-4-2/h5-14,20-21,27H,3-4,15-17H2,1-2H3,(H,25,30)/t20-,21?/m0/s1
InChIKeyFJHWBTXPMIFXRO-BGERDNNASA-N
MW442.51 g/mol
LogP2.30
Rot. Bonds11

About ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate (PubChem CID 142664278) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate
PubChem CID142664278
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Nameethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(O)CN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H30N2O6/c1-3-31-22(28)20(15-18-11-7-5-8-12-18)25-24(30)26(16-19-13-9-6-10-14-19)17-21(27)23(29)32-4-2/h5-14,20-21,27H,3-4,15-17H2,1-2H3,(H,25,30)/t20-,21?/m0/s1
InChIKeyFJHWBTXPMIFXRO-BGERDNNASA-N
XLogP2.30
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259828
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
2-(dipropylcarbamoylamino)-3-phenylpropanoic acid
CID 3396310
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate (CID 142664278) is ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate is CCOC(=O)C(O)CN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate?
The InChIKey is FJHWBTXPMIFXRO-BGERDNNASA-N. The full InChI is InChI=1S/C24H30N2O6/c1-3-31-22(28)20(15-18-11-7-5-8-12-18)25-24(30)26(16-19-13-9-6-10-14-19)17-21(27)23(29)32-4-2/h5-14,20-21,27H,3-4,15-17H2,1-2H3,(H,25,30)/t20-,21?/m0/s1.
What are the key properties of ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate has a molecular weight of 442.51 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 142664278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).