ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate

C23H29ClN2O5 — CID 59901914

IUPACethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(OCCCCNC)c(Cl)c1O
InChIInChI=1S/C23H29ClN2O5/c1-3-30-23(29)18(15-16-9-5-4-6-10-16)26-22(28)17-11-12-19(20(24)21(17)27)31-14-8-7-13-25-2/h4-6,9-12,18,25,27H,3,7-8,13-15H2,1-2H3,(H,26,28)/t18-/m1/s1
InChIKeyVQYBOUKCYACNRW-GOSISDBHSA-N
MW448.95 g/mol
LogP3.33
Rot. Bonds12

About ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate

ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate (PubChem CID 59901914) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
PubChem CID59901914
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Nameethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(OCCCCNC)c(Cl)c1O
InChIInChI=1S/C23H29ClN2O5/c1-3-30-23(29)18(15-16-9-5-4-6-10-16)26-22(28)17-11-12-19(20(24)21(17)27)31-14-8-7-13-25-2/h4-6,9-12,18,25,27H,3,7-8,13-15H2,1-2H3,(H,26,28)/t18-/m1/s1
InChIKeyVQYBOUKCYACNRW-GOSISDBHSA-N
XLogP3.33
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.33
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-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 158086950
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
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 (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
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
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 160528400
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate (CID 59901914) is ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(OCCCCNC)c(Cl)c1O.
What is the InChIKey of ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is VQYBOUKCYACNRW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-3-30-23(29)18(15-16-9-5-4-6-10-16)26-22(28)17-11-12-19(20(24)21(17)27)31-14-8-7-13-25-2/h4-6,9-12,18,25,27H,3,7-8,13-15H2,1-2H3,(H,26,28)/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?
ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 448.95 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59901914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).