ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate

C21H22Cl2N2O4 — CID 158525492

IUPACethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)CN)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl
InChIInChI=1S/C21H22Cl2N2O4/c1-2-29-21(28)18(9-8-15(26)12-24)25-20(27)19-16(22)10-14(11-17(19)23)13-6-4-3-5-7-13/h3-7,10-11,18H,2,8-9,12,24H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyGRLMLDKDTHPJRL-SFHVURJKSA-N
MW437.32 g/mol
LogP3.63
Rot. Bonds9

About ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate

ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate (PubChem CID 158525492) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate
PubChem CID158525492
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Nameethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)CN)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl
InChIInChI=1S/C21H22Cl2N2O4/c1-2-29-21(28)18(9-8-15(26)12-24)25-20(27)19-16(22)10-14(11-17(19)23)13-6-4-3-5-7-13/h3-7,10-11,18H,2,8-9,12,24H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyGRLMLDKDTHPJRL-SFHVURJKSA-N
XLogP3.63
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate?
The IUPAC name of ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate (CID 158525492) is ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate is CCOC(=O)[C@H](CCC(=O)CN)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl.
What is the InChIKey of ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate?
The InChIKey is GRLMLDKDTHPJRL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-2-29-21(28)18(9-8-15(26)12-24)25-20(27)19-16(22)10-14(11-17(19)23)13-6-4-3-5-7-13/h3-7,10-11,18H,2,8-9,12,24H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate?
ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate has a molecular weight of 437.32 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate is sourced from PubChem (CID 158525492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).