methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate

C21H19ClN2O5 — CID 87120228

IUPACmethyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1nc(Cl)c2ccc(OCc3ccccc3)cc2c1O
InChIInChI=1S/C21H19ClN2O5/c1-12(21(27)28-2)23-20(26)17-18(25)16-10-14(8-9-15(16)19(22)24-17)29-11-13-6-4-3-5-7-13/h3-10,12,25H,11H2,1-2H3,(H,23,26)/t12-/m0/s1
InChIKeyFDRQKSJCFGSPTJ-LBPRGKRZSA-N
MW414.85 g/mol
LogP3.46
Rot. Bonds6

About methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate

methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate (PubChem CID 87120228) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate
PubChem CID87120228
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Namemethyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1nc(Cl)c2ccc(OCc3ccccc3)cc2c1O
InChIInChI=1S/C21H19ClN2O5/c1-12(21(27)28-2)23-20(26)17-18(25)16-10-14(8-9-15(16)19(22)24-17)29-11-13-6-4-3-5-7-13/h3-10,12,25H,11H2,1-2H3,(H,23,26)/t12-/m0/s1
InChIKeyFDRQKSJCFGSPTJ-LBPRGKRZSA-N
XLogP3.46
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 18698130
(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 87120171
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate
CID 129246220
(2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 87194417
N-(1-amino-1-oxopropan-2-yl)-2-methyl-5-phenylmethoxy-1-benzothiophene-3-carboxamide
CID 170599572
6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid
CID 87120116
1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 68751448
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110085
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
2-[[4-hydroxy-7-(2-methoxyphenoxy)isoquinoline-3-carbonyl]amino]propanoic acid
CID 69329298

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate (CID 87120228) is methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1nc(Cl)c2ccc(OCc3ccccc3)cc2c1O.
What is the InChIKey of methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate?
The InChIKey is FDRQKSJCFGSPTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-12(21(27)28-2)23-20(26)17-18(25)16-10-14(8-9-15(16)19(22)24-17)29-11-13-6-4-3-5-7-13/h3-10,12,25H,11H2,1-2H3,(H,23,26)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate?
methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate has a molecular weight of 414.85 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate is sourced from PubChem (CID 87120228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).