[(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride

C20H25ClN2O5 — CID 87623017

IUPAC[(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]([NH3+])[C@H](C)c1ccccc1.[Cl-]
InChIInChI=1S/C20H24N2O5.ClH/c1-12(14-6-4-3-5-7-14)18(21)19(25)22-15(20(26)27-2)10-13-8-9-16(23)17(24)11-13;/h3-9,11-12,15,18,23-24H,10,21H2,1-2H3,(H,22,25);1H/t12-,15+,18+;/m1./s1
InChIKeyYHPUZYMAXBTUFF-ATBFSLIGSA-N
MW408.88 g/mol
LogP-2.28
Rot. Bonds7

About [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride

[(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride (PubChem CID 87623017) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride
PubChem CID87623017
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name[(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]([NH3+])[C@H](C)c1ccccc1.[Cl-]
InChIInChI=1S/C20H24N2O5.ClH/c1-12(14-6-4-3-5-7-14)18(21)19(25)22-15(20(26)27-2)10-13-8-9-16(23)17(24)11-13;/h3-9,11-12,15,18,23-24H,10,21H2,1-2H3,(H,22,25);1H/t12-,15+,18+;/m1./s1
InChIKeyYHPUZYMAXBTUFF-ATBFSLIGSA-N
XLogP-2.28
TPSA123.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride with MolForge

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Related Compounds

methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 16719165
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
CID 101226418
CID 101226418
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride?
The IUPAC name of [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride (CID 87623017) is [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride.
What is the SMILES notation for [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride?
The canonical SMILES for [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]([NH3+])[C@H](C)c1ccccc1.[Cl-].
What is the InChIKey of [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride?
The InChIKey is YHPUZYMAXBTUFF-ATBFSLIGSA-N. The full InChI is InChI=1S/C20H24N2O5.ClH/c1-12(14-6-4-3-5-7-14)18(21)19(25)22-15(20(26)27-2)10-13-8-9-16(23)17(24)11-13;/h3-9,11-12,15,18,23-24H,10,21H2,1-2H3,(H,22,25);1H/t12-,15+,18+;/m1./s1.
What are the key properties of [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride?
[(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride has a molecular weight of 408.88 g/mol, XLogP of -2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride is sourced from PubChem (CID 87623017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).