[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate

C25H33N3O6 — CID 68726942

IUPAC[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC)ccc1OCc1ccccc1
InChIInChI=1S/C25H33N3O6/c1-6-27-23(30)33-21-15-18(12-13-20(21)32-16-17-10-8-7-9-11-17)14-19(22(29)26-5)28-24(31)34-25(2,3)4/h7-13,15,19H,6,14,16H2,1-5H3,(H,26,29)(H,27,30)(H,28,31)/t19-/m0/s1
InChIKeyDJGQTUPDJJQOQH-IBGZPJMESA-N
MW471.55 g/mol
LogP3.56
Rot. Bonds9

About [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate

[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate (PubChem CID 68726942) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate
PubChem CID68726942
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC)ccc1OCc1ccccc1
InChIInChI=1S/C25H33N3O6/c1-6-27-23(30)33-21-15-18(12-13-20(21)32-16-17-10-8-7-9-11-17)14-19(22(29)26-5)28-24(31)34-25(2,3)4/h7-13,15,19H,6,14,16H2,1-5H3,(H,26,29)(H,27,30)(H,28,31)/t19-/m0/s1
InChIKeyDJGQTUPDJJQOQH-IBGZPJMESA-N
XLogP3.56
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate with MolForge

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Related Compounds

methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-phenylmethoxy-3-(trideuteriomethoxy)phenyl]propanoic acid
CID 11069497
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
(2S)-3-(3-borono-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57380139
3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881442
methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate
CID 68725930
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
tert-butyl N-[1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55964120
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11843871
tert-butyl N-[1-(methylamino)-1-oxo-5-(2-phenylmethoxyphenyl)pent-4-en-2-yl]carbamate
CID 175536658

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate?
The IUPAC name of [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate (CID 68726942) is [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate.
What is the SMILES notation for [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate?
The canonical SMILES for [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate is CCNC(=O)Oc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC)ccc1OCc1ccccc1.
What is the InChIKey of [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate?
The InChIKey is DJGQTUPDJJQOQH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33N3O6/c1-6-27-23(30)33-21-15-18(12-13-20(21)32-16-17-10-8-7-9-11-17)14-19(22(29)26-5)28-24(31)34-25(2,3)4/h7-13,15,19H,6,14,16H2,1-5H3,(H,26,29)(H,27,30)(H,28,31)/t19-/m0/s1.
What are the key properties of [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate?
[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate has a molecular weight of 471.55 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate is sourced from PubChem (CID 68726942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).