benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

C17H25NO4S — CID 11645794

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18-14(10-11-23-4)15(19)21-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyBCKJGHFFUBJJJY-AWEZNQCLSA-N
MW339.46 g/mol
LogP3.38
Rot. Bonds7

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (PubChem CID 11645794) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
PubChem CID11645794
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18-14(10-11-23-4)15(19)21-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyBCKJGHFFUBJJJY-AWEZNQCLSA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969763
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 175771321

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (CID 11645794) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The InChIKey is BCKJGHFFUBJJJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18-14(10-11-23-4)15(19)21-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate has a molecular weight of 339.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 11645794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).