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

C31H41BrN2O8 — CID 66658643

IUPACditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)[C@H](OCc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H41BrN2O8/c1-29(2,3)40-26(36)23(34-28(38)42-31(7,8)9)24(27(37)41-30(4,5)6)39-18-19-11-10-12-22(17-19)33-25(35)20-13-15-21(32)16-14-20/h10-17,23-24H,18H2,1-9H3,(H,33,35)(H,34,38)/t23-,24-/m0/s1
InChIKeyVKJRMVZXLAQWBJ-ZEQRLZLVSA-N
MW649.58 g/mol
LogP6.16
Rot. Bonds9

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

ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 66658643) has the molecular formula C31H41BrN2O8 and a molecular weight of 649.58 g/mol. Its IUPAC name is ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID66658643
Molecular FormulaC31H41BrN2O8
Molecular Weight649.58 g/mol
Exact Mass648.20
IUPAC Nameditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)[C@H](OCc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H41BrN2O8/c1-29(2,3)40-26(36)23(34-28(38)42-31(7,8)9)24(27(37)41-30(4,5)6)39-18-19-11-10-12-22(17-19)33-25(35)20-13-15-21(32)16-14-20/h10-17,23-24H,18H2,1-9H3,(H,33,35)(H,34,38)/t23-,24-/m0/s1
InChIKeyVKJRMVZXLAQWBJ-ZEQRLZLVSA-N
XLogP6.16
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.58
LogP ≤ 56.16
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 (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 140529812
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-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 42959152
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
4-bromo-N-[3-(chloromethyl)phenyl]benzamide
CID 113270932
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid
CID 11352126
4-bromo-N-(3-propan-2-yloxyphenyl)benzamide
CID 54791087

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 66658643) is ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)[C@H](OCc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is VKJRMVZXLAQWBJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H41BrN2O8/c1-29(2,3)40-26(36)23(34-28(38)42-31(7,8)9)24(27(37)41-30(4,5)6)39-18-19-11-10-12-22(17-19)33-25(35)20-13-15-21(32)16-14-20/h10-17,23-24H,18H2,1-9H3,(H,33,35)(H,34,38)/t23-,24-/m0/s1.
What are the key properties of ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 649.58 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 66658643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).