methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate

C20H21Cl2NO5 — CID 59932437

IUPACmethyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
SMILESCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)c1Cl
InChIInChI=1S/C20H21Cl2NO5/c1-3-9-28-18-14(21)11-13(17(24)16(18)22)19(25)23-15(20(26)27-2)10-12-7-5-4-6-8-12/h4-8,11,15,24H,3,9-10H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyCFIPHOLZTUYBEW-HNNXBMFYSA-N
MW426.30 g/mol
LogP4.00
Rot. Bonds8

About methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate (PubChem CID 59932437) has the molecular formula C20H21Cl2NO5 and a molecular weight of 426.30 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
PubChem CID59932437
Molecular FormulaC20H21Cl2NO5
Molecular Weight426.30 g/mol
Exact Mass425.08
IUPAC Namemethyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
SMILESCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)c1Cl
InChIInChI=1S/C20H21Cl2NO5/c1-3-9-28-18-14(21)11-13(17(24)16(18)22)19(25)23-15(20(26)27-2)10-12-7-5-4-6-8-12/h4-8,11,15,24H,3,9-10H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyCFIPHOLZTUYBEW-HNNXBMFYSA-N
XLogP4.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
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
methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094880
2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647145
ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
CID 59901922
ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094827
2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458
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-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate (CID 59932437) is methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate is CCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)c1Cl.
What is the InChIKey of methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate?
The InChIKey is CFIPHOLZTUYBEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5/c1-3-9-28-18-14(21)11-13(17(24)16(18)22)19(25)23-15(20(26)27-2)10-12-7-5-4-6-8-12/h4-8,11,15,24H,3,9-10H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate has a molecular weight of 426.30 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 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-propoxybenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 59932437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).