ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C33H44N2O8 — CID 140529812

IUPACditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESC=Cc1ccc(C(=O)Nc2cccc(COC(C(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C33H44N2O8/c1-11-21-15-17-23(18-16-21)27(36)34-24-14-12-13-22(19-24)20-40-26(29(38)42-32(5,6)7)25(28(37)41-31(2,3)4)35-30(39)43-33(8,9)10/h11-19,25-26H,1,20H2,2-10H3,(H,34,36)(H,35,39)/t25-,26?/m0/s1
InChIKeyOBTIYKRXXILFFK-PMCHYTPCSA-N
MW596.72 g/mol
LogP6.04
Rot. Bonds10

About ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 140529812) has the molecular formula C33H44N2O8 and a molecular weight of 596.72 g/mol. Its IUPAC name is ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID140529812
Molecular FormulaC33H44N2O8
Molecular Weight596.72 g/mol
Exact Mass596.31
IUPAC Nameditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESC=Cc1ccc(C(=O)Nc2cccc(COC(C(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C33H44N2O8/c1-11-21-15-17-23(18-16-21)27(36)34-24-14-12-13-22(19-24)20-40-26(29(38)42-32(5,6)7)25(28(37)41-31(2,3)4)35-30(39)43-33(8,9)10/h11-19,25-26H,1,20H2,2-10H3,(H,34,36)(H,35,39)/t25-,26?/m0/s1
InChIKeyOBTIYKRXXILFFK-PMCHYTPCSA-N
XLogP6.04
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 66658643
tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate
CID 58913170
tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate;tert-butyl N-[(2R,3R)-3-[[3-[(4-hydroxybenzoyl)amino]phenyl]methoxy]butan-2-yl]carbamate
CID 91385279
tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042
(4-ethenylphenyl)methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102262416
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid
CID 11352126
methyl 3-methyl-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]butanoate
CID 101206651
benzyl 5-(4-ethenylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 101269009
(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
CID 55978873

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 140529812) is ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is C=Cc1ccc(C(=O)Nc2cccc(COC(C(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is OBTIYKRXXILFFK-PMCHYTPCSA-N. The full InChI is InChI=1S/C33H44N2O8/c1-11-21-15-17-23(18-16-21)27(36)34-24-14-12-13-22(19-24)20-40-26(29(38)42-32(5,6)7)25(28(37)41-31(2,3)4)35-30(39)43-33(8,9)10/h11-19,25-26H,1,20H2,2-10H3,(H,34,36)(H,35,39)/t25-,26?/m0/s1.
What are the key properties of ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 596.72 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 140529812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).