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

C21H30N2O8 — CID 163090313

IUPAC(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
SMILESCOc1cccc2c1C(=O)OC([C@H](CC(C)C)NC(=O)[C@@H](O)C(O)C(N)CC(=O)O)C2
InChIInChI=1S/C21H30N2O8/c1-10(2)7-13(23-20(28)19(27)18(26)12(22)9-16(24)25)15-8-11-5-4-6-14(30-3)17(11)21(29)31-15/h4-6,10,12-13,15,18-19,26-27H,7-9,22H2,1-3H3,(H,23,28)(H,24,25)/t12?,13-,15?,18?,19-/m0/s1
InChIKeyZFUAASKVKRSJMY-ACWRSPDESA-N
MW438.48 g/mol
LogP-0.17
Rot. Bonds10

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

(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid (PubChem CID 163090313) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is (5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
PubChem CID163090313
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
SMILESCOc1cccc2c1C(=O)OC([C@H](CC(C)C)NC(=O)[C@@H](O)C(O)C(N)CC(=O)O)C2
InChIInChI=1S/C21H30N2O8/c1-10(2)7-13(23-20(28)19(27)18(26)12(22)9-16(24)25)15-8-11-5-4-6-14(30-3)17(11)21(29)31-15/h4-6,10,12-13,15,18-19,26-27H,7-9,22H2,1-3H3,(H,23,28)(H,24,25)/t12?,13-,15?,18?,19-/m0/s1
InChIKeyZFUAASKVKRSJMY-ACWRSPDESA-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

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Related Compounds

(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
3-amino-4,5-dihydroxy-6-[[1-(8-methoxy-4-oxo-1H-isochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
CID 123434814
4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide
CID 162892929
(3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide
CID 163107343
[(3R)-3-[(1S)-1-[[(2S)-2-[(2R,3R)-3-acetamido-5-oxooxolan-2-yl]-2-acetyloxyacetyl]amino]-3-methylbutyl]-1-oxo-3,4-dihydroisochromen-8-yl] acetate
CID 162987918
(2S)-2-[(2S,3S)-3-acetamido-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
CID 162889952
(2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide
CID 53356524
3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 156581341
(2S)-2-hydroxy-2-[(1S,5R,6S,8S)-8-hydroxy-1,8-dimethyl-3-oxo-7-oxa-2,9-diazabicyclo[3.3.1]nonan-6-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
CID 101439757
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
CID 71665535
(2S)-2-[(2S,3S,5S,6S)-3-(2-amino-2-oxoethyl)-6-hydroxy-5,6-dimethylmorpholin-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
CID 24905928
[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride
CID 85361826

Frequently Asked Questions

What is the IUPAC name of (5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid?
The IUPAC name of (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) is (5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid is COc1cccc2c1C(=O)OC([C@H](CC(C)C)NC(=O)[C@@H](O)C(O)C(N)CC(=O)O)C2.
What is the InChIKey of (5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid?
The InChIKey is ZFUAASKVKRSJMY-ACWRSPDESA-N. The full InChI is InChI=1S/C21H30N2O8/c1-10(2)7-13(23-20(28)19(27)18(26)12(22)9-16(24)25)15-8-11-5-4-6-14(30-3)17(11)21(29)31-15/h4-6,10,12-13,15,18-19,26-27H,7-9,22H2,1-3H3,(H,23,28)(H,24,25)/t12?,13-,15?,18?,19-/m0/s1.
What are the key properties of (5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid?
(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-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 (5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 163090313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).