2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid

C15H14ClNO8 — CID 175389818

IUPAC2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid
SMILESC[C@@H]1Cc2c(Cl)cc(C(=O)NC(CC(=O)O)C(=O)O)c(O)c2C(=O)O1
InChIInChI=1S/C15H14ClNO8/c1-5-2-6-8(16)3-7(12(20)11(6)15(24)25-5)13(21)17-9(14(22)23)4-10(18)19/h3,5,9,20H,2,4H2,1H3,(H,17,21)(H,18,19)(H,22,23)/t5-,9?/m1/s1
InChIKeyCJSROLWTKDASEV-RRPHZQQHSA-N
MW371.73 g/mol
LogP0.80
Rot. Bonds5

About 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid

2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid (PubChem CID 175389818) has the molecular formula C15H14ClNO8 and a molecular weight of 371.73 g/mol. Its IUPAC name is 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid
PubChem CID175389818
Molecular FormulaC15H14ClNO8
Molecular Weight371.73 g/mol
Exact Mass371.04
IUPAC Name2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid
SMILESC[C@@H]1Cc2c(Cl)cc(C(=O)NC(CC(=O)O)C(=O)O)c(O)c2C(=O)O1
InChIInChI=1S/C15H14ClNO8/c1-5-2-6-8(16)3-7(12(20)11(6)15(24)25-5)13(21)17-9(14(22)23)4-10(18)19/h3,5,9,20H,2,4H2,1H3,(H,17,21)(H,18,19)(H,22,23)/t5-,9?/m1/s1
InChIKeyCJSROLWTKDASEV-RRPHZQQHSA-N
XLogP0.80
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.73
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
CID 102228351
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
CID 102228350
(2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
CID 20966
(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
CID 100914230
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid
CID 114020996
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
(2S)-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanedioic acid
CID 112733028
2-[(2-chloropyridine-3-carbonyl)amino]butanedioic acid
CID 103602693
2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid
CID 146153202
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid (CID 175389818) is 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid is C[C@@H]1Cc2c(Cl)cc(C(=O)NC(CC(=O)O)C(=O)O)c(O)c2C(=O)O1.
What is the InChIKey of 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid?
The InChIKey is CJSROLWTKDASEV-RRPHZQQHSA-N. The full InChI is InChI=1S/C15H14ClNO8/c1-5-2-6-8(16)3-7(12(20)11(6)15(24)25-5)13(21)17-9(14(22)23)4-10(18)19/h3,5,9,20H,2,4H2,1H3,(H,17,21)(H,18,19)(H,22,23)/t5-,9?/m1/s1.
What are the key properties of 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid?
2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid has a molecular weight of 371.73 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 175389818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).