S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate

C27H36N2O5S — CID 57382112

IUPACS-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate
SMILESCC(C)[C@@H](/C=C/C(=O)Sc1cccc2ccccc12)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O5S/c1-18(2)21(29(25(32)34-27(6,7)8)28-24(31)33-26(3,4)5)16-17-23(30)35-22-15-11-13-19-12-9-10-14-20(19)22/h9-18,21H,1-8H3,(H,28,31)/b17-16+/t21-/m1/s1
InChIKeyCTTKBNVQWDMPMN-LVWMNBHTSA-N
MW500.66 g/mol
LogP6.72
Rot. Bonds5

About S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate

S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate (PubChem CID 57382112) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate.

Molecular Properties

Compound NameS-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate
PubChem CID57382112
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC NameS-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate
SMILESCC(C)[C@@H](/C=C/C(=O)Sc1cccc2ccccc12)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O5S/c1-18(2)21(29(25(32)34-27(6,7)8)28-24(31)33-26(3,4)5)16-17-23(30)35-22-15-11-13-19-12-9-10-14-20(19)22/h9-18,21H,1-8H3,(H,28,31)/b17-16+/t21-/m1/s1
InChIKeyCTTKBNVQWDMPMN-LVWMNBHTSA-N
XLogP6.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-oxopentan-2-yl)carbamate
CID 11823244
tert-butyl N-(2-formyl-3-naphthalen-1-ylpropyl)carbamate
CID 86775757
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
tert-butyl N-[2-(naphthalen-1-ylmethylamino)propyl]carbamate
CID 103389782
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11392545
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15655170
methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate
CID 134919895
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149

Frequently Asked Questions

What is the IUPAC name of S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate?
The IUPAC name of S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate (CID 57382112) is S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate.
What is the SMILES notation for S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate?
The canonical SMILES for S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate is CC(C)[C@@H](/C=C/C(=O)Sc1cccc2ccccc12)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate?
The InChIKey is CTTKBNVQWDMPMN-LVWMNBHTSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-18(2)21(29(25(32)34-27(6,7)8)28-24(31)33-26(3,4)5)16-17-23(30)35-22-15-11-13-19-12-9-10-14-20(19)22/h9-18,21H,1-8H3,(H,28,31)/b17-16+/t21-/m1/s1.
What are the key properties of S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate?
S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate has a molecular weight of 500.66 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate is sourced from PubChem (CID 57382112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).