benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate

C20H21NO6 — CID 11046907

IUPACbenzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate
SMILESC#CCC1(C(=O)N[C@@H](CCC=O)C(=O)OCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C20H21NO6/c1-2-11-20(12-10-17(23)27-20)19(25)21-16(9-6-13-22)18(24)26-14-15-7-4-3-5-8-15/h1,3-5,7-8,13,16H,6,9-12,14H2,(H,21,25)/t16-,20?/m0/s1
InChIKeyKHEDLXNNFSSLBM-DJZRFWRSSA-N
MW371.39 g/mol
LogP1.29
Rot. Bonds9

About benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate

benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate (PubChem CID 11046907) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate
PubChem CID11046907
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namebenzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate
SMILESC#CCC1(C(=O)N[C@@H](CCC=O)C(=O)OCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C20H21NO6/c1-2-11-20(12-10-17(23)27-20)19(25)21-16(9-6-13-22)18(24)26-14-15-7-4-3-5-8-15/h1,3-5,7-8,13,16H,6,9-12,14H2,(H,21,25)/t16-,20?/m0/s1
InChIKeyKHEDLXNNFSSLBM-DJZRFWRSSA-N
XLogP1.29
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
Benzyl 5-oxoprolinate
CID 2381219
Benzyl (tert-butoxycarbonyl)-L-glutaminate
CID 13091521
(S)-tert-Butyl 5-amino-2-(((benzyloxy)carbonyl)amino)-5-oxopentanoate
CID 10568866
(2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 58757050
methyl (2S)-1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
CID 58757058
Methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
CID 69385983
1-[6-[[2-[(4-Fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 69414727
benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 134441578
benzyl (2S)-1-(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)-2,3-dihydropyrrole-2-carboxylate
CID 10926252
ethyl (2R)-5-oxo-5-(pentylamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 11079384
Boc-Ala-Pyr-OBn
CID 12042986

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate?
The IUPAC name of benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate (CID 11046907) is benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate.
What is the SMILES notation for benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate?
The canonical SMILES for benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate is C#CCC1(C(=O)N[C@@H](CCC=O)C(=O)OCc2ccccc2)CCC(=O)O1.
What is the InChIKey of benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate?
The InChIKey is KHEDLXNNFSSLBM-DJZRFWRSSA-N. The full InChI is InChI=1S/C20H21NO6/c1-2-11-20(12-10-17(23)27-20)19(25)21-16(9-6-13-22)18(24)26-14-15-7-4-3-5-8-15/h1,3-5,7-8,13,16H,6,9-12,14H2,(H,21,25)/t16-,20?/m0/s1.
What are the key properties of benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate?
benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate has a molecular weight of 371.39 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-oxo-2-[(5-oxo-2-prop-2-ynyloxolane-2-carbonyl)amino]pentanoate is sourced from PubChem (CID 11046907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).