tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate

C24H29BrN2O5 — CID 156565273

IUPACtert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H29BrN2O5/c1-23(2,3)31-21(29)16-9-13-18(14-10-16)26-20(28)19(15-7-11-17(25)12-8-15)27-22(30)32-24(4,5)6/h7-14,19H,1-6H3,(H,26,28)(H,27,30)/t19-/m0/s1
InChIKeyKXBGHGWDVQPGKS-IBGZPJMESA-N
MW505.41 g/mol
LogP5.61
Rot. Bonds5

About tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate

tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate (PubChem CID 156565273) has the molecular formula C24H29BrN2O5 and a molecular weight of 505.41 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
PubChem CID156565273
Molecular FormulaC24H29BrN2O5
Molecular Weight505.41 g/mol
Exact Mass504.13
IUPAC Nametert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H29BrN2O5/c1-23(2,3)31-21(29)16-9-13-18(14-10-16)26-20(28)19(15-7-11-17(25)12-8-15)27-22(30)32-24(4,5)6/h7-14,19H,1-6H3,(H,26,28)(H,27,30)/t19-/m0/s1
InChIKeyKXBGHGWDVQPGKS-IBGZPJMESA-N
XLogP5.61
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928
tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate
CID 67486559
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate
CID 100651422
methyl 2-[4-(carbamothioylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 22980974
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
CID 139369687
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid
CID 54537259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate (CID 156565273) is tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate?
The InChIKey is KXBGHGWDVQPGKS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29BrN2O5/c1-23(2,3)31-21(29)16-9-13-18(14-10-16)26-20(28)19(15-7-11-17(25)12-8-15)27-22(30)32-24(4,5)6/h7-14,19H,1-6H3,(H,26,28)(H,27,30)/t19-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate?
tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate has a molecular weight of 505.41 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 156565273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).