propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate

C16H28N2O6S — CID 648351

IUPACpropyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate
SMILESCCCOC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC
InChIInChI=1S/C16H28N2O6S/c1-4-9-24-13(19)8-6-5-7-12-14(18-16(21)23-3)11(10-25-12)17-15(20)22-2/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyJVMZMNYGHPNKFU-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.06
Rot. Bonds9

About propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate

propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate (PubChem CID 648351) has the molecular formula C16H28N2O6S and a molecular weight of 376.48 g/mol. Its IUPAC name is propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate.

Molecular Properties

Compound Namepropyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate
PubChem CID648351
Molecular FormulaC16H28N2O6S
Molecular Weight376.48 g/mol
Exact Mass376.17
IUPAC Namepropyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate
SMILESCCCOC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC
InChIInChI=1S/C16H28N2O6S/c1-4-9-24-13(19)8-6-5-7-12-14(18-16(21)23-3)11(10-25-12)17-15(20)22-2/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyJVMZMNYGHPNKFU-UHFFFAOYSA-N
XLogP2.06
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
CID 11891190
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate
CID 146764067
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581
propyl docosanoate
CID 3015299
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
bismuthane;propyl pentanoate
CID 174550006
propyl 4-trimethoxysilylbutanoate
CID 174313237
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338
methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid
CID 118288095
3-nonyldithiolane;propyl hexanoate
CID 174853685

Frequently Asked Questions

What is the IUPAC name of propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate?
The IUPAC name of propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate (CID 648351) is propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate.
What is the SMILES notation for propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate?
The canonical SMILES for propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate is CCCOC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC.
What is the InChIKey of propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate?
The InChIKey is JVMZMNYGHPNKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6S/c1-4-9-24-13(19)8-6-5-7-12-14(18-16(21)23-3)11(10-25-12)17-15(20)22-2/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate?
propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate has a molecular weight of 376.48 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate is sourced from PubChem (CID 648351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).