methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride

C23H29Cl3N2O4 — CID 87990003

IUPACmethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCNCCCCCc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)c1Cl.Cl
InChIInChI=1S/C23H28Cl2N2O4.ClH/c1-26-12-8-4-7-11-16-18(24)14-17(21(28)20(16)25)22(29)27-19(23(30)31-2)13-15-9-5-3-6-10-15;/h3,5-6,9-10,14,19,26,28H,4,7-8,11-13H2,1-2H3,(H,27,29);1H/t19-;/m0./s1
InChIKeyLAPRSCQQPXSEBA-FYZYNONXSA-N
MW503.85 g/mol
LogP4.57
Rot. Bonds11

About methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride

methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride (PubChem CID 87990003) has the molecular formula C23H29Cl3N2O4 and a molecular weight of 503.85 g/mol. Its IUPAC name is methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
PubChem CID87990003
Molecular FormulaC23H29Cl3N2O4
Molecular Weight503.85 g/mol
Exact Mass502.12
IUPAC Namemethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCNCCCCCc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)c1Cl.Cl
InChIInChI=1S/C23H28Cl2N2O4.ClH/c1-26-12-8-4-7-11-16-18(24)14-17(21(28)20(16)25)22(29)27-19(23(30)31-2)13-15-9-5-3-6-10-15;/h3,5-6,9-10,14,19,26,28H,4,7-8,11-13H2,1-2H3,(H,27,29);1H/t19-;/m0./s1
InChIKeyLAPRSCQQPXSEBA-FYZYNONXSA-N
XLogP4.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.85
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
CID 22169076
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
CID 22094894
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-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
CID 22094833
ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59901914
2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride (CID 87990003) is methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride is CNCCCCCc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)c1Cl.Cl.
What is the InChIKey of methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is LAPRSCQQPXSEBA-FYZYNONXSA-N. The full InChI is InChI=1S/C23H28Cl2N2O4.ClH/c1-26-12-8-4-7-11-16-18(24)14-17(21(28)20(16)25)22(29)27-19(23(30)31-2)13-15-9-5-3-6-10-15;/h3,5-6,9-10,14,19,26,28H,4,7-8,11-13H2,1-2H3,(H,27,29);1H/t19-;/m0./s1.
What are the key properties of methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride?
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 503.85 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 87990003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).