tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate

C25H35BrN2O5S — CID 11103645

IUPACtert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OC(C)(C)C)N(CCBr)S(=O)(=O)c1ccc(OCc2ccccc2)cc1N
InChIInChI=1S/C25H35BrN2O5S/c1-18(2)15-22(24(29)33-25(3,4)5)28(14-13-26)34(30,31)23-12-11-20(16-21(23)27)32-17-19-9-7-6-8-10-19/h6-12,16,18,22H,13-15,17,27H2,1-5H3/t22-/m1/s1
InChIKeyHQJJCPKENGPSLN-JOCHJYFZSA-N
MW555.54 g/mol
LogP4.99
Rot. Bonds11

About tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate

tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate (PubChem CID 11103645) has the molecular formula C25H35BrN2O5S and a molecular weight of 555.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate
PubChem CID11103645
Molecular FormulaC25H35BrN2O5S
Molecular Weight555.54 g/mol
Exact Mass554.15
IUPAC Nametert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OC(C)(C)C)N(CCBr)S(=O)(=O)c1ccc(OCc2ccccc2)cc1N
InChIInChI=1S/C25H35BrN2O5S/c1-18(2)15-22(24(29)33-25(3,4)5)28(14-13-26)34(30,31)23-12-11-20(16-21(23)27)32-17-19-9-7-6-8-10-19/h6-12,16,18,22H,13-15,17,27H2,1-5H3/t22-/m1/s1
InChIKeyHQJJCPKENGPSLN-JOCHJYFZSA-N
XLogP4.99
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate
CID 11733815
tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate
CID 67155211
2-amino-4-phenylmethoxybenzenesulfonamide
CID 79466915
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate
CID 71652385
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
tert-butyl 2-[[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058845
tert-butyl 2-(2-chlorophenyl)-5-phenylmethoxybenzoate
CID 16664137
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate (CID 11103645) is tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate is CC(C)C[C@H](C(=O)OC(C)(C)C)N(CCBr)S(=O)(=O)c1ccc(OCc2ccccc2)cc1N.
What is the InChIKey of tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate?
The InChIKey is HQJJCPKENGPSLN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H35BrN2O5S/c1-18(2)15-22(24(29)33-25(3,4)5)28(14-13-26)34(30,31)23-12-11-20(16-21(23)27)32-17-19-9-7-6-8-10-19/h6-12,16,18,22H,13-15,17,27H2,1-5H3/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate?
tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate has a molecular weight of 555.54 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate is sourced from PubChem (CID 11103645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).