methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C18H26BrNO4 — CID 11003896

IUPACmethyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCc1ccccc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO4/c1-18(2,3)24-17(22)20-15(16(21)23-4)12-8-6-10-13-9-5-7-11-14(13)19/h5,7,9,11,15H,6,8,10,12H2,1-4H3,(H,20,22)/t15-/m0/s1
InChIKeyGSKACRFITYNKAZ-HNNXBMFYSA-N
MW400.31 g/mol
LogP4.23
Rot. Bonds7

About methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 11003896) has the molecular formula C18H26BrNO4 and a molecular weight of 400.31 g/mol. Its IUPAC name is methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID11003896
Molecular FormulaC18H26BrNO4
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Namemethyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCc1ccccc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO4/c1-18(2,3)24-17(22)20-15(16(21)23-4)12-8-6-10-13-9-5-7-11-14(13)19/h5,7,9,11,15H,6,8,10,12H2,1-4H3,(H,20,22)/t15-/m0/s1
InChIKeyGSKACRFITYNKAZ-HNNXBMFYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90216470
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 11003896) is methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCc1ccccc1Br)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is GSKACRFITYNKAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26BrNO4/c1-18(2,3)24-17(22)20-15(16(21)23-4)12-8-6-10-13-9-5-7-11-14(13)19/h5,7,9,11,15H,6,8,10,12H2,1-4H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 400.31 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 11003896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).