methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate

C26H34N2O6 — CID 171550580

IUPACmethyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
SMILESCOC(=O)[C@@H](CCc1ccccc1)N(CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O6/c1-26(2,3)34-24(30)27-17-18-28(25(31)33-19-21-13-9-6-10-14-21)22(23(29)32-4)16-15-20-11-7-5-8-12-20/h5-14,22H,15-19H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyPCUVLAZXEJUBHS-JOCHJYFZSA-N
MW470.57 g/mol
LogP4.32
Rot. Bonds10

About methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate

methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate (PubChem CID 171550580) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
PubChem CID171550580
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Namemethyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
SMILESCOC(=O)[C@@H](CCc1ccccc1)N(CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O6/c1-26(2,3)34-24(30)27-17-18-28(25(31)33-19-21-13-9-6-10-14-21)22(23(29)32-4)16-15-20-11-7-5-8-12-20/h5-14,22H,15-19H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyPCUVLAZXEJUBHS-JOCHJYFZSA-N
XLogP4.32
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 59322115
methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 124709593
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl N-[(2S)-1-amino-5-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 69219294
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
(2R)-4-methyl-2-[phenylmethoxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]pentanoic acid
CID 11744070
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 58903925
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl N-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-N-methylcarbamate
CID 67663770
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate?
The IUPAC name of methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate (CID 171550580) is methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate.
What is the SMILES notation for methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate?
The canonical SMILES for methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate is COC(=O)[C@@H](CCc1ccccc1)N(CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate?
The InChIKey is PCUVLAZXEJUBHS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-26(2,3)34-24(30)27-17-18-28(25(31)33-19-21-13-9-6-10-14-21)22(23(29)32-4)16-15-20-11-7-5-8-12-20/h5-14,22H,15-19H2,1-4H3,(H,27,30)/t22-/m1/s1.
What are the key properties of methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate?
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate has a molecular weight of 470.57 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate is sourced from PubChem (CID 171550580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).