ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride

C23H32Cl2N2O5 — CID 158086950

IUPACethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCCCNC)cc1O.Cl.[H][H]
InChIInChI=1S/C23H29ClN2O5.ClH.H2/c1-3-30-23(29)19(13-16-9-5-4-6-10-16)26-22(28)17-14-18(24)21(15-20(17)27)31-12-8-7-11-25-2;;/h4-6,9-10,14-15,19,25,27H,3,7-8,11-13H2,1-2H3,(H,26,28);2*1H/t19-;;/m1../s1
InChIKeyHDWITNMDBDFSQB-JQDLGSOUSA-N
MW487.42 g/mol
LogP4.00
Rot. Bonds12

About ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride

ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride (PubChem CID 158086950) has the molecular formula C23H32Cl2N2O5 and a molecular weight of 487.42 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
PubChem CID158086950
Molecular FormulaC23H32Cl2N2O5
Molecular Weight487.42 g/mol
Exact Mass486.17
IUPAC Nameethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCCCNC)cc1O.Cl.[H][H]
InChIInChI=1S/C23H29ClN2O5.ClH.H2/c1-3-30-23(29)19(13-16-9-5-4-6-10-16)26-22(28)17-14-18(24)21(15-20(17)27)31-12-8-7-11-25-2;;/h4-6,9-10,14-15,19,25,27H,3,7-8,11-13H2,1-2H3,(H,26,28);2*1H/t19-;;/m1../s1
InChIKeyHDWITNMDBDFSQB-JQDLGSOUSA-N
XLogP4.00
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride with MolForge

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Related Compounds

ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59901914
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094852
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 160528400
2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458
methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
CID 22169076
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
ethyl 3-phenyl-2-[[2-(2-phenylethoxy)benzoyl]amino]propanoate
CID 43877682
methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
CID 22094894

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride?
The IUPAC name of ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride (CID 158086950) is ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride.
What is the SMILES notation for ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride?
The canonical SMILES for ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride is CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCCCNC)cc1O.Cl.[H][H].
What is the InChIKey of ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride?
The InChIKey is HDWITNMDBDFSQB-JQDLGSOUSA-N. The full InChI is InChI=1S/C23H29ClN2O5.ClH.H2/c1-3-30-23(29)19(13-16-9-5-4-6-10-16)26-22(28)17-14-18(24)21(15-20(17)27)31-12-8-7-11-25-2;;/h4-6,9-10,14-15,19,25,27H,3,7-8,11-13H2,1-2H3,(H,26,28);2*1H/t19-;;/m1../s1.
What are the key properties of ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride?
ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride has a molecular weight of 487.42 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride is sourced from PubChem (CID 158086950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).