cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen

C16H25NO5S — CID 144576425

IUPACcyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NC(COC=S)C(=O)OCC1=CCCC=C1.[H][H]
InChIInChI=1S/C16H23NO5S.H2/c1-16(2,3)22-15(19)17-13(10-20-11-23)14(18)21-9-12-7-5-4-6-8-12;/h5,7-8,11,13H,4,6,9-10H2,1-3H3,(H,17,19);1H
InChIKeyGMFSXWDDYAAUTK-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.92
Rot. Bonds7

About cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen

cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen (PubChem CID 144576425) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen
PubChem CID144576425
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NC(COC=S)C(=O)OCC1=CCCC=C1.[H][H]
InChIInChI=1S/C16H23NO5S.H2/c1-16(2,3)22-15(19)17-13(10-20-11-23)14(18)21-9-12-7-5-4-6-8-12;/h5,7-8,11,13H,4,6,9-10H2,1-3H3,(H,17,19);1H
InChIKeyGMFSXWDDYAAUTK-UHFFFAOYSA-N
XLogP2.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
CID 145192095
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen
CID 144576408
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid
CID 143874753
2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen (CID 144576425) is cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen is CC(C)(C)OC(=O)NC(COC=S)C(=O)OCC1=CCCC=C1.[H][H].
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen?
The InChIKey is GMFSXWDDYAAUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S.H2/c1-16(2,3)22-15(19)17-13(10-20-11-23)14(18)21-9-12-7-5-4-6-8-12;/h5,7-8,11,13H,4,6,9-10H2,1-3H3,(H,17,19);1H.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen?
cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen has a molecular weight of 343.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen is sourced from PubChem (CID 144576425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).