methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate

C19H25NO5S — CID 7452598

IUPACmethyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23)/t15-,16-,18+/m0/s1
InChIKeyPVEAODUKPHUVRQ-XYJFISCASA-N
MW379.48 g/mol
LogP2.57
Rot. Bonds8

About methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate

methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate (PubChem CID 7452598) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
PubChem CID7452598
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Namemethyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23)/t15-,16-,18+/m0/s1
InChIKeyPVEAODUKPHUVRQ-XYJFISCASA-N
XLogP2.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate
CID 124766687
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
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
acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate
CID 162847472
methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate
CID 7432080
[(3R)-3,4-diacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134558439
methyl 5-benzamidooxypentanoate
CID 87652749
methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate
CID 88552950
methyl 4-benzamidobutanoate
CID 13197711
[(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium
CID 7065595

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate?
The IUPAC name of methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate (CID 7452598) is methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate is COC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate?
The InChIKey is PVEAODUKPHUVRQ-XYJFISCASA-N. The full InChI is InChI=1S/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23)/t15-,16-,18+/m0/s1.
What are the key properties of methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate?
methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate has a molecular weight of 379.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate is sourced from PubChem (CID 7452598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).