ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate

C17H22Cl2N2O4 — CID 120796602

IUPACethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate
SMILESCCOC(=O)C(Cc1cc(Cl)cc(Cl)c1)NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C17H22Cl2N2O4/c1-2-24-17(23)14(7-10-5-11(18)8-12(19)6-10)21-16(22)15-4-3-13(9-20)25-15/h5-6,8,13-15H,2-4,7,9,20H2,1H3,(H,21,22)/t13-,14?,15+/m1/s1
InChIKeyBIOAAESCIUOPQJ-LOWNFYCTSA-N
MW389.28 g/mol
LogP2.09
Rot. Bonds7

About ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate

ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate (PubChem CID 120796602) has the molecular formula C17H22Cl2N2O4 and a molecular weight of 389.28 g/mol. Its IUPAC name is ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate
PubChem CID120796602
Molecular FormulaC17H22Cl2N2O4
Molecular Weight389.28 g/mol
Exact Mass388.10
IUPAC Nameethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate
SMILESCCOC(=O)C(Cc1cc(Cl)cc(Cl)c1)NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C17H22Cl2N2O4/c1-2-24-17(23)14(7-10-5-11(18)8-12(19)6-10)21-16(22)15-4-3-13(9-20)25-15/h5-6,8,13-15H,2-4,7,9,20H2,1H3,(H,21,22)/t13-,14?,15+/m1/s1
InChIKeyBIOAAESCIUOPQJ-LOWNFYCTSA-N
XLogP2.09
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The IUPAC name of ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate (CID 120796602) is ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate.
What is the SMILES notation for ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The canonical SMILES for ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate is CCOC(=O)C(Cc1cc(Cl)cc(Cl)c1)NC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The InChIKey is BIOAAESCIUOPQJ-LOWNFYCTSA-N. The full InChI is InChI=1S/C17H22Cl2N2O4/c1-2-24-17(23)14(7-10-5-11(18)8-12(19)6-10)21-16(22)15-4-3-13(9-20)25-15/h5-6,8,13-15H,2-4,7,9,20H2,1H3,(H,21,22)/t13-,14?,15+/m1/s1.
What are the key properties of ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate?
ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate has a molecular weight of 389.28 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-3-(3,5-dichlorophenyl)propanoate is sourced from PubChem (CID 120796602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).