[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

C19H26N2O4S2 — CID 8883480

IUPAC[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESC[C@H](OC(=O)CCCC[C@H]1CCSS1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H26N2O4S2/c1-14(25-17(22)10-6-5-9-16-11-12-26-27-16)18(23)21-19(24)20-13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H2,20,21,23,24)/t14-,16-/m0/s1
InChIKeyJOUNNGFVBYZRHO-HOCLYGCPSA-N
MW410.56 g/mol
LogP3.66
Rot. Bonds9

About [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 8883480) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID8883480
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESC[C@H](OC(=O)CCCC[C@H]1CCSS1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H26N2O4S2/c1-14(25-17(22)10-6-5-9-16-11-12-26-27-16)18(23)21-19(24)20-13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H2,20,21,23,24)/t14-,16-/m0/s1
InChIKeyJOUNNGFVBYZRHO-HOCLYGCPSA-N
XLogP3.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8882863
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883461
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575873
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963134
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883150
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55425396
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061481
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958349
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8730078
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309288

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 8883480) is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is C[C@H](OC(=O)CCCC[C@H]1CCSS1)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is JOUNNGFVBYZRHO-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-14(25-17(22)10-6-5-9-16-11-12-26-27-16)18(23)21-19(24)20-13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H2,20,21,23,24)/t14-,16-/m0/s1.
What are the key properties of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 410.56 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 8883480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).