benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane

C28H37N3O6 — CID 143423593

IUPACbenzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane
SMILESCC.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)NC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C26H31N3O6.C2H6/c1-3-34-24(31)21(15-14-19-10-6-4-7-11-19)28-18(2)23(30)29-22(16-27-26(29)33)25(32)35-17-20-12-8-5-9-13-20;1-2/h4-13,18,21-22,28H,3,14-17H2,1-2H3,(H,27,33);1-2H3/t18-,21-,22-;/m0./s1
InChIKeyBEEDUNMOLKOCDY-OVXWWNFRSA-N
MW511.62 g/mol
LogP3.22
Rot. Bonds11

About benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane

benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane (PubChem CID 143423593) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane
PubChem CID143423593
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Namebenzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane
SMILESCC.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)NC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C26H31N3O6.C2H6/c1-3-34-24(31)21(15-14-19-10-6-4-7-11-19)28-18(2)23(30)29-22(16-27-26(29)33)25(32)35-17-20-12-8-5-9-13-20;1-2/h4-13,18,21-22,28H,3,14-17H2,1-2H3,(H,27,33);1-2H3/t18-,21-,22-;/m0./s1
InChIKeyBEEDUNMOLKOCDY-OVXWWNFRSA-N
XLogP3.22
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate
CID 131714186
benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate
CID 14801869
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
CID 99867085
benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 57115635
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
ethyl (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 171042224
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 14801864
benzyl (2R,3aR,7aR)-1-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylcarbamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 99940979
benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 129407428

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane?
The IUPAC name of benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane (CID 143423593) is benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane.
What is the SMILES notation for benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane?
The canonical SMILES for benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane is CC.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)NC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane?
The InChIKey is BEEDUNMOLKOCDY-OVXWWNFRSA-N. The full InChI is InChI=1S/C26H31N3O6.C2H6/c1-3-34-24(31)21(15-14-19-10-6-4-7-11-19)28-18(2)23(30)29-22(16-27-26(29)33)25(32)35-17-20-12-8-5-9-13-20;1-2/h4-13,18,21-22,28H,3,14-17H2,1-2H3,(H,27,33);1-2H3/t18-,21-,22-;/m0./s1.
What are the key properties of benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane?
benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane has a molecular weight of 511.62 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane is sourced from PubChem (CID 143423593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).