benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate

C25H38N2O5S — CID 146568723

IUPACbenzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC/C=C\CCCC(=O)OCc1ccccc1
InChIInChI=1S/C25H38N2O5S/c1-25(2,3)32-24(30)27-21(16-18-33-4)23(29)26-17-12-7-5-6-11-15-22(28)31-19-20-13-9-8-10-14-20/h5,7-10,13-14,21H,6,11-12,15-19H2,1-4H3,(H,26,29)(H,27,30)/b7-5-/t21-/m0/s1
InChIKeyYRPIHANPRNXIIY-JKTFDMFLSA-N
MW478.66 g/mol
LogP4.61
Rot. Bonds14

About benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate

benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate (PubChem CID 146568723) has the molecular formula C25H38N2O5S and a molecular weight of 478.66 g/mol. Its IUPAC name is benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate.

Molecular Properties

Compound Namebenzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate
PubChem CID146568723
Molecular FormulaC25H38N2O5S
Molecular Weight478.66 g/mol
Exact Mass478.25
IUPAC Namebenzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC/C=C\CCCC(=O)OCc1ccccc1
InChIInChI=1S/C25H38N2O5S/c1-25(2,3)32-24(30)27-21(16-18-33-4)23(29)26-17-12-7-5-6-11-15-22(28)31-19-20-13-9-8-10-14-20/h5,7-10,13-14,21H,6,11-12,15-19H2,1-4H3,(H,26,29)(H,27,30)/b7-5-/t21-/m0/s1
InChIKeyYRPIHANPRNXIIY-JKTFDMFLSA-N
XLogP4.61
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 11136146
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 175771321
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 131750095

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate?
The IUPAC name of benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate (CID 146568723) is benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate.
What is the SMILES notation for benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate?
The canonical SMILES for benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC/C=C\CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate?
The InChIKey is YRPIHANPRNXIIY-JKTFDMFLSA-N. The full InChI is InChI=1S/C25H38N2O5S/c1-25(2,3)32-24(30)27-21(16-18-33-4)23(29)26-17-12-7-5-6-11-15-22(28)31-19-20-13-9-8-10-14-20/h5,7-10,13-14,21H,6,11-12,15-19H2,1-4H3,(H,26,29)(H,27,30)/b7-5-/t21-/m0/s1.
What are the key properties of benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate?
benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate has a molecular weight of 478.66 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate is sourced from PubChem (CID 146568723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).