3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid

C21H30N2O8 — CID 123434814

IUPAC3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
SMILESCOc1cccc2c1COC(C(CC(C)C)NC(=O)C(O)C(O)C(N)CC(=O)O)C2=O
InChIInChI=1S/C21H30N2O8/c1-10(2)7-14(23-21(29)19(28)18(27)13(22)8-16(24)25)20-17(26)11-5-4-6-15(30-3)12(11)9-31-20/h4-6,10,13-14,18-20,27-28H,7-9,22H2,1-3H3,(H,23,29)(H,24,25)
InChIKeyASHNFBTUBPTAQE-UHFFFAOYSA-N
MW438.48 g/mol
LogP-0.17
Rot. Bonds10

About 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid

3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid (PubChem CID 123434814) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
PubChem CID123434814
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
SMILESCOc1cccc2c1COC(C(CC(C)C)NC(=O)C(O)C(O)C(N)CC(=O)O)C2=O
InChIInChI=1S/C21H30N2O8/c1-10(2)7-14(23-21(29)19(28)18(27)13(22)8-16(24)25)20-17(26)11-5-4-6-15(30-3)12(11)9-31-20/h4-6,10,13-14,18-20,27-28H,7-9,22H2,1-3H3,(H,23,29)(H,24,25)
InChIKeyASHNFBTUBPTAQE-UHFFFAOYSA-N
XLogP-0.17
TPSA168.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
CID 163090313
(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]hexanediamide
CID 25223631
(2S)-2-amino-N-[1-(2-methoxyphenyl)-3-methylbutyl]propanamide
CID 119342540
(2S)-2-amino-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)propanamide
CID 119317459
3-amino-N-[1-(2-methoxyphenyl)-3-methylbutyl]-2-methylbutanamide
CID 120502168
2-(aminomethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-methylpentanamide
CID 81387704
4-amino-5-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81387858
N-(2-hydroxy-4-methylpentyl)-2,6-dimethoxybenzamide
CID 103819903
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272
2-bromo-4-methoxy-2,3-dihydroinden-1-one
CID 82024143
(3S)-3-[[(2S,3S,4R,5S)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11113216
iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 166849189

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid?
The IUPAC name of 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid (CID 123434814) is 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid is COc1cccc2c1COC(C(CC(C)C)NC(=O)C(O)C(O)C(N)CC(=O)O)C2=O.
What is the InChIKey of 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid?
The InChIKey is ASHNFBTUBPTAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-10(2)7-14(23-21(29)19(28)18(27)13(22)8-16(24)25)20-17(26)11-5-4-6-15(30-3)12(11)9-31-20/h4-6,10,13-14,18-20,27-28H,7-9,22H2,1-3H3,(H,23,29)(H,24,25).
What are the key properties of 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid?
3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid has a molecular weight of 438.48 g/mol, XLogP of -0.17, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 123434814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).