methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate

C19H24N2O4S — CID 7432080

IUPACmethyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate
SMILESCOC(=O)CCC/C=C1\SC[C@@H](NC(=O)c2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C19H24N2O4S/c1-13(22)20-18-15(21-19(24)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(23)25-2/h3-5,8-10,15,18H,6-7,11-12H2,1-2H3,(H,20,22)(H,21,24)/b16-10-/t15-,18-/m1/s1
InChIKeyDPAIRGWTNVYHDQ-CXHCIMIHSA-N
MW376.48 g/mol
LogP2.26
Rot. Bonds7

About methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate

methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate (PubChem CID 7432080) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate
PubChem CID7432080
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Namemethyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate
SMILESCOC(=O)CCC/C=C1\SC[C@@H](NC(=O)c2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C19H24N2O4S/c1-13(22)20-18-15(21-19(24)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(23)25-2/h3-5,8-10,15,18H,6-7,11-12H2,1-2H3,(H,20,22)(H,21,24)/b16-10-/t15-,18-/m1/s1
InChIKeyDPAIRGWTNVYHDQ-CXHCIMIHSA-N
XLogP2.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 26413354
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
CID 7452598
methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate
CID 124766687
methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate
CID 6370942
methyl 4-benzamidobutanoate
CID 13197711
methyl 5-benzamidooxypentanoate
CID 87652749
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 51424328
5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid
CID 26434661
methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 58697860
methyl 8,8-diphenyloct-7-enoate
CID 13104337

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate?
The IUPAC name of methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate (CID 7432080) is methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate.
What is the SMILES notation for methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate?
The canonical SMILES for methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate is COC(=O)CCC/C=C1\SC[C@@H](NC(=O)c2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate?
The InChIKey is DPAIRGWTNVYHDQ-CXHCIMIHSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-13(22)20-18-15(21-19(24)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(23)25-2/h3-5,8-10,15,18H,6-7,11-12H2,1-2H3,(H,20,22)(H,21,24)/b16-10-/t15-,18-/m1/s1.
What are the key properties of methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate?
methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate has a molecular weight of 376.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate is sourced from PubChem (CID 7432080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).