methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate

C16H21N3O5 — CID 120784644

IUPACmethyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1
InChIInChI=1S/C16H21N3O5/c1-23-14(20)9-18-15(21)10-2-4-11(5-3-10)19-16(22)13-7-6-12(8-17)24-13/h2-5,12-13H,6-9,17H2,1H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1
InChIKeyPPLXJADQFDAVLO-OLZOCXBDSA-N
MW335.36 g/mol
LogP0.03
Rot. Bonds6

About methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate

methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate (PubChem CID 120784644) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate
PubChem CID120784644
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Namemethyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1
InChIInChI=1S/C16H21N3O5/c1-23-14(20)9-18-15(21)10-2-4-11(5-3-10)19-16(22)13-7-6-12(8-17)24-13/h2-5,12-13H,6-9,17H2,1H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1
InChIKeyPPLXJADQFDAVLO-OLZOCXBDSA-N
XLogP0.03
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[4-(propylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788867
ethyl 4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoate
CID 120782848
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120799120
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
(2S,5R)-5-(aminomethyl)-N-(4-cyclohexyloxyphenyl)oxolane-2-carboxamide
CID 120793998
dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 120782967

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate (CID 120784644) is methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1.
What is the InChIKey of methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate?
The InChIKey is PPLXJADQFDAVLO-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-23-14(20)9-18-15(21)10-2-4-11(5-3-10)19-16(22)13-7-6-12(8-17)24-13/h2-5,12-13H,6-9,17H2,1H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1.
What are the key properties of methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate has a molecular weight of 335.36 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 120784644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).